1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea

C86H90Br2N16S4 — CID 173144337

IUPAC1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCN(c3nccc4ccccc34)CC2)cc1.Cc1ccccc1NC(=S)NC1CCN(c2nccc3ccccc23)CC1.S=C(Nc1cccc(Br)c1)NC1CCN(c2nccc3ccccc23)CC1.S=C(Nc1ccccc1Br)NC1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/2C22H24N4S.2C21H21BrN4S/c1-16-6-2-5-9-20(16)25-22(27)24-18-11-14-26(15-12-18)21-19-8-4-3-7-17(19)10-13-23-21;1-16-6-8-18(9-7-16)24-22(27)25-19-11-14-26(15-12-19)21-20-5-3-2-4-17(20)10-13-23-21;22-18-7-3-4-8-19(18)25-21(27)24-16-10-13-26(14-11-16)20-17-6-2-1-5-15(17)9-12-23-20;22-16-5-3-6-18(14-16)25-21(27)24-17-9-12-26(13-10-17)20-19-7-2-1-4-15(19)8-11-23-20/h2-10,13,18H,11-12,14-15H2,1H3,(H2,24,25,27);2-10,13,19H,11-12,14-15H2,1H3,(H2,24,25,27);1-9,12,16H,10-11,13-14H2,(H2,24,25,27);1-8,11,14,17H,9-10,12-13H2,(H2,24,25,27)
InChIKeyUEUOXYQLGKRWCW-UHFFFAOYSA-N
MW1635.85 g/mol
LogP18.90
Rot. Bonds12

About 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea

1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea (PubChem CID 173144337) has the molecular formula C86H90Br2N16S4 and a molecular weight of 1635.85 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea
PubChem CID173144337
Molecular FormulaC86H90Br2N16S4
Molecular Weight1635.85 g/mol
Exact Mass1632.48
IUPAC Name1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCN(c3nccc4ccccc34)CC2)cc1.Cc1ccccc1NC(=S)NC1CCN(c2nccc3ccccc23)CC1.S=C(Nc1cccc(Br)c1)NC1CCN(c2nccc3ccccc23)CC1.S=C(Nc1ccccc1Br)NC1CCN(c2nccc3ccccc23)CC1
InChIInChI=1S/2C22H24N4S.2C21H21BrN4S/c1-16-6-2-5-9-20(16)25-22(27)24-18-11-14-26(15-12-18)21-19-8-4-3-7-17(19)10-13-23-21;1-16-6-8-18(9-7-16)24-22(27)25-19-11-14-26(15-12-19)21-20-5-3-2-4-17(20)10-13-23-21;22-18-7-3-4-8-19(18)25-21(27)24-16-10-13-26(14-11-16)20-17-6-2-1-5-15(17)9-12-23-20;22-16-5-3-6-18(14-16)25-21(27)24-17-9-12-26(13-10-17)20-19-7-2-1-4-15(19)8-11-23-20/h2-10,13,18H,11-12,14-15H2,1H3,(H2,24,25,27);2-10,13,19H,11-12,14-15H2,1H3,(H2,24,25,27);1-9,12,16H,10-11,13-14H2,(H2,24,25,27);1-8,11,14,17H,9-10,12-13H2,(H2,24,25,27)
InChIKeyUEUOXYQLGKRWCW-UHFFFAOYSA-N
XLogP18.90
TPSA160.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.85
LogP ≤ 518.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea with MolForge

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Related Compounds

1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea
CID 25030779
1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
CID 118729686
1-(2-bromophenyl)-3-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]thiourea
CID 25030086
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea
CID 25027566
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea
CID 25028006
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 159407189
1-(4-bromo-2-methylphenyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 86989163
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
propyl N-(1-isoquinolin-1-ylpiperidin-4-yl)carbamate
CID 174501315
1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea
CID 44525916
1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 9234178

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea (CID 173144337) is 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NC2CCN(c3nccc4ccccc34)CC2)cc1.Cc1ccccc1NC(=S)NC1CCN(c2nccc3ccccc23)CC1.S=C(Nc1cccc(Br)c1)NC1CCN(c2nccc3ccccc23)CC1.S=C(Nc1ccccc1Br)NC1CCN(c2nccc3ccccc23)CC1.
What is the InChIKey of 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea?
The InChIKey is UEUOXYQLGKRWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24N4S.2C21H21BrN4S/c1-16-6-2-5-9-20(16)25-22(27)24-18-11-14-26(15-12-18)21-19-8-4-3-7-17(19)10-13-23-21;1-16-6-8-18(9-7-16)24-22(27)25-19-11-14-26(15-12-19)21-20-5-3-2-4-17(20)10-13-23-21;22-18-7-3-4-8-19(18)25-21(27)24-16-10-13-26(14-11-16)20-17-6-2-1-5-15(17)9-12-23-20;22-16-5-3-6-18(14-16)25-21(27)24-17-9-12-26(13-10-17)20-19-7-2-1-4-15(19)8-11-23-20/h2-10,13,18H,11-12,14-15H2,1H3,(H2,24,25,27);2-10,13,19H,11-12,14-15H2,1H3,(H2,24,25,27);1-9,12,16H,10-11,13-14H2,(H2,24,25,27);1-8,11,14,17H,9-10,12-13H2,(H2,24,25,27).
What are the key properties of 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea?
1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea has a molecular weight of 1635.85 g/mol, XLogP of 18.90, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(3-bromophenyl)-3-(1-isoquinolin-1-ylpiperidin-4-yl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(2-methylphenyl)thiourea;1-(1-isoquinolin-1-ylpiperidin-4-yl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 173144337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).