1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea

C29H27ClN4O2S — CID 100787675

IUPAC1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1
InChIInChI=1S/C29H27ClN4O2S/c30-22-11-9-10-21(18-22)29(16-7-8-17-29)20-31-28(37)34-27-32-25(35-23-12-3-1-4-13-23)19-26(33-27)36-24-14-5-2-6-15-24/h1-6,9-15,18-19H,7-8,16-17,20H2,(H2,31,32,33,34,37)
InChIKeyKYFJZIHOWFVQSF-UHFFFAOYSA-N
MW531.08 g/mol
LogP7.51
Rot. Bonds8

About 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea

1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea (PubChem CID 100787675) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea
PubChem CID100787675
Molecular FormulaC29H27ClN4O2S
Molecular Weight531.08 g/mol
Exact Mass530.15
IUPAC Name1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea
SMILESS=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1
InChIInChI=1S/C29H27ClN4O2S/c30-22-11-9-10-21(18-22)29(16-7-8-17-29)20-31-28(37)34-27-32-25(35-23-12-3-1-4-13-23)19-26(33-27)36-24-14-5-2-6-15-24/h1-6,9-15,18-19H,7-8,16-17,20H2,(H2,31,32,33,34,37)
InChIKeyKYFJZIHOWFVQSF-UHFFFAOYSA-N
XLogP7.51
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 57.51
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-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100787543
1-(4-methoxy-6-phenoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786234
1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786274
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-phenoxypyrimidin-2-yl)thiourea
CID 100788874
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786208
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100788261
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100787646
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100787411
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100788580

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea (CID 100787675) is 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea is S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Oc2ccccc2)cc(Oc2ccccc2)n1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea?
The InChIKey is KYFJZIHOWFVQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2S/c30-22-11-9-10-21(18-22)29(16-7-8-17-29)20-31-28(37)34-27-32-25(35-23-12-3-1-4-13-23)19-26(33-27)36-24-14-5-2-6-15-24/h1-6,9-15,18-19H,7-8,16-17,20H2,(H2,31,32,33,34,37).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea?
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea has a molecular weight of 531.08 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-(4,6-diphenoxypyrimidin-2-yl)thiourea is sourced from PubChem (CID 100787675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).