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

C30H44N6S — CID 100787919

IUPAC1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESCC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)CC1
InChIInChI=1S/C30H44N6S/c1-24-14-20-36(21-15-24)27-22-26(35-18-10-2-3-11-19-35)32-28(33-27)34-29(37)31-23-30(16-8-5-9-17-30)25-12-6-4-7-13-25/h4,6-7,12-13,22,24H,2-3,5,8-11,14-21,23H2,1H3,(H2,31,32,33,34,37)
InChIKeyWOTHNQVZXVJUHH-UHFFFAOYSA-N
MW520.79 g/mol
LogP6.28
Rot. Bonds6

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

1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (PubChem CID 100787919) has the molecular formula C30H44N6S and a molecular weight of 520.79 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
PubChem CID100787919
Molecular FormulaC30H44N6S
Molecular Weight520.79 g/mol
Exact Mass520.33
IUPAC Name1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESCC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)CC1
InChIInChI=1S/C30H44N6S/c1-24-14-20-36(21-15-24)27-22-26(35-18-10-2-3-11-19-35)32-28(33-27)34-29(37)31-23-30(16-8-5-9-17-30)25-12-6-4-7-13-25/h4,6-7,12-13,22,24H,2-3,5,8-11,14-21,23H2,1H3,(H2,31,32,33,34,37)
InChIKeyWOTHNQVZXVJUHH-UHFFFAOYSA-N
XLogP6.28
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 56.28
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-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133179423
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788194
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100787128
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789314
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786271
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100786696
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (CID 100787919) is 1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCC3(c4ccccc4)CCCCC3)n2)CC1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The InChIKey is WOTHNQVZXVJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6S/c1-24-14-20-36(21-15-24)27-22-26(35-18-10-2-3-11-19-35)32-28(33-27)34-29(37)31-23-30(16-8-5-9-17-30)25-12-6-4-7-13-25/h4,6-7,12-13,22,24H,2-3,5,8-11,14-21,23H2,1H3,(H2,31,32,33,34,37).
What are the key properties of 1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea has a molecular weight of 520.79 g/mol, XLogP of 6.28, 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-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 100787919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).