1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea

C23H26N4S — CID 118729686

IUPAC1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
SMILESCc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIInChI=1S/C23H26N4S/c1-16-7-9-18(10-8-16)25-23(28)26-19-11-13-27(14-12-19)22-15-17(2)24-21-6-4-3-5-20(21)22/h3-10,15,19H,11-14H2,1-2H3,(H2,25,26,28)
InChIKeyNQUTUNDHQKVIDJ-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.81
Rot. Bonds3

About 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea

1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea (PubChem CID 118729686) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
PubChem CID118729686
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
SMILESCc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1
InChIInChI=1S/C23H26N4S/c1-16-7-9-18(10-8-16)25-23(28)26-19-11-13-27(14-12-19)22-15-17(2)24-21-6-4-3-5-20(21)22/h3-10,15,19H,11-14H2,1-2H3,(H2,25,26,28)
InChIKeyNQUTUNDHQKVIDJ-UHFFFAOYSA-N
XLogP4.81
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea
CID 118729694
1-(4-methylphenyl)-3-(1-quinolin-4-ylpiperidin-4-yl)urea
CID 44525916
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
methyl 1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylate
CID 78983917
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
2-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)quinoline
CID 135294181
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
2-methyl-4-piperazin-1-ylquinoline;hydrochloride
CID 17040066
1-[1-(6-chloroquinolin-4-yl)piperidin-4-yl]-3-(4-methoxyphenyl)thiourea
CID 25030083
methyl 1-(2-methylquinolin-4-yl)piperidine-3-carboxylate
CID 115538397
4-(3-bromo-4-methylpiperidin-1-yl)-2-methylquinoline
CID 102961080
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea (CID 118729686) is 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea is Cc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea?
The InChIKey is NQUTUNDHQKVIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-16-7-9-18(10-8-16)25-23(28)26-19-11-13-27(14-12-19)22-15-17(2)24-21-6-4-3-5-20(21)22/h3-10,15,19H,11-14H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea?
1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea has a molecular weight of 390.56 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea is sourced from PubChem (CID 118729686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).