1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea

C21H22BrN5S2 — CID 25027566

IUPAC1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCN(c3nncc4ccc(Br)cc34)CC2)c(S)c1
InChIInChI=1S/C21H22BrN5S2/c1-13-2-5-18(19(28)10-13)25-21(29)24-16-6-8-27(9-7-16)20-17-11-15(22)4-3-14(17)12-23-26-20/h2-5,10-12,16,28H,6-9H2,1H3,(H2,24,25,29)
InChIKeyGGHBDGMKDZDLTG-UHFFFAOYSA-N
MW488.48 g/mol
LogP4.94
Rot. Bonds3

About 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea (PubChem CID 25027566) has the molecular formula C21H22BrN5S2 and a molecular weight of 488.48 g/mol. Its IUPAC name is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea
PubChem CID25027566
Molecular FormulaC21H22BrN5S2
Molecular Weight488.48 g/mol
Exact Mass487.05
IUPAC Name1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCN(c3nncc4ccc(Br)cc34)CC2)c(S)c1
InChIInChI=1S/C21H22BrN5S2/c1-13-2-5-18(19(28)10-13)25-21(29)24-16-6-8-27(9-7-16)20-17-11-15(22)4-3-14(17)12-23-26-20/h2-5,10-12,16,28H,6-9H2,1H3,(H2,24,25,29)
InChIKeyGGHBDGMKDZDLTG-UHFFFAOYSA-N
XLogP4.94
TPSA53.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)thiourea
CID 25028006
1-(2-bromophenyl)-3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]thiourea
CID 25030779
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(2-methylsulfanylphenyl)-1-sulfanylurea
CID 87694799
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-sulfanylurea
CID 91435883
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
1-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-3-phenyl-1-sulfanylurea
CID 87694830
1-(4-methylphenyl)-3-[1-(2-methylquinolin-4-yl)piperidin-4-yl]thiourea
CID 118729686
3-[1-(6-bromophthalazin-1-yl)piperidin-4-yl]-1-(3-chlorophenyl)-1-sulfanylurea
CID 87694851
1-cyclohexyl-3-(2-hydroxy-4-methylphenyl)thiourea
CID 24614846
1-(2,4-dimethylphenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 23932184
1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea
CID 19687737
1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine
CID 20569911

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea?
The IUPAC name of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea (CID 25027566) is 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea.
What is the SMILES notation for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea?
The canonical SMILES for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea is Cc1ccc(NC(=S)NC2CCN(c3nncc4ccc(Br)cc34)CC2)c(S)c1.
What is the InChIKey of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea?
The InChIKey is GGHBDGMKDZDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5S2/c1-13-2-5-18(19(28)10-13)25-21(29)24-16-6-8-27(9-7-16)20-17-11-15(22)4-3-14(17)12-23-26-20/h2-5,10-12,16,28H,6-9H2,1H3,(H2,24,25,29).
What are the key properties of 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea?
1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea has a molecular weight of 488.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-bromophthalazin-1-yl)piperidin-4-yl]-3-(4-methyl-2-sulfanylphenyl)thiourea is sourced from PubChem (CID 25027566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).