1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea

C24H33ClN6S — CID 100782030

IUPAC1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1
InChIInChI=1S/C24H33ClN6S/c25-20-12-6-5-11-19(20)18-26-24(32)29-23-27-21(30-13-7-1-2-8-14-30)17-22(28-23)31-15-9-3-4-10-16-31/h5-6,11-12,17H,1-4,7-10,13-16,18H2,(H2,26,27,28,29,32)
InChIKeyGJGXLJDCKRJEGR-UHFFFAOYSA-N
MW473.09 g/mol
LogP5.38
Rot. Bonds5

About 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea

1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea (PubChem CID 100782030) has the molecular formula C24H33ClN6S and a molecular weight of 473.09 g/mol. Its IUPAC name is 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea
PubChem CID100782030
Molecular FormulaC24H33ClN6S
Molecular Weight473.09 g/mol
Exact Mass472.22
IUPAC Name1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1
InChIInChI=1S/C24H33ClN6S/c25-20-12-6-5-11-19(20)18-26-24(32)29-23-27-21(30-13-7-1-2-8-14-30)17-22(28-23)31-15-9-3-4-10-16-31/h5-6,11-12,17H,1-4,7-10,13-16,18H2,(H2,26,27,28,29,32)
InChIKeyGJGXLJDCKRJEGR-UHFFFAOYSA-N
XLogP5.38
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.09
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129
1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100781843
1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197173
1-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
1-[(2-chlorophenyl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100782054
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100782062
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783153
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
CID 100780879

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea (CID 100782030) is 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea is S=C(NCc1ccccc1Cl)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea?
The InChIKey is GJGXLJDCKRJEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6S/c25-20-12-6-5-11-19(20)18-26-24(32)29-23-27-21(30-13-7-1-2-8-14-30)17-22(28-23)31-15-9-3-4-10-16-31/h5-6,11-12,17H,1-4,7-10,13-16,18H2,(H2,26,27,28,29,32).
What are the key properties of 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea?
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea has a molecular weight of 473.09 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 100782030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).