1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea

C30H43ClN6S — CID 100788332

IUPAC1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1
InChIInChI=1S/C30H43ClN6S/c1-23-11-5-10-20-37(23)27-21-26(36-18-8-2-3-9-19-36)33-28(34-27)35-29(38)32-22-30(16-6-4-7-17-30)24-12-14-25(31)15-13-24/h12-15,21,23H,2-11,16-20,22H2,1H3,(H2,32,33,34,35,38)/t23-/m1/s1
InChIKeyVKFFTTNUJLBJDF-HSZRJFAPSA-N
MW555.24 g/mol
LogP7.08
Rot. Bonds6

About 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea

1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea (PubChem CID 100788332) has the molecular formula C30H43ClN6S and a molecular weight of 555.24 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
PubChem CID100788332
Molecular FormulaC30H43ClN6S
Molecular Weight555.24 g/mol
Exact Mass554.30
IUPAC Name1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1
InChIInChI=1S/C30H43ClN6S/c1-23-11-5-10-20-37(23)27-21-26(36-18-8-2-3-9-19-36)33-28(34-27)35-29(38)32-22-30(16-6-4-7-17-30)24-12-14-25(31)15-13-24/h12-15,21,23H,2-11,16-20,22H2,1H3,(H2,32,33,34,35,38)/t23-/m1/s1
InChIKeyVKFFTTNUJLBJDF-HSZRJFAPSA-N
XLogP7.08
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.24
LogP ≤ 57.08
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-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788201
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178980
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133178891
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788194
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100788466
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133178897
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786565
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789362
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 133178947
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179395
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea (CID 100788332) is 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea is C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea?
The InChIKey is VKFFTTNUJLBJDF-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H43ClN6S/c1-23-11-5-10-20-37(23)27-21-26(36-18-8-2-3-9-19-36)33-28(34-27)35-29(38)32-22-30(16-6-4-7-17-30)24-12-14-25(31)15-13-24/h12-15,21,23H,2-11,16-20,22H2,1H3,(H2,32,33,34,35,38)/t23-/m1/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea?
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea has a molecular weight of 555.24 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 100788332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).