1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea

C25H34N4S — CID 133149918

IUPAC1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESCC1CCCCN1c1ccc(NC(=S)NCC2(c3ccccc3)CCCCC2)cn1
InChIInChI=1S/C25H34N4S/c1-20-10-6-9-17-29(20)23-14-13-22(18-26-23)28-24(30)27-19-25(15-7-3-8-16-25)21-11-4-2-5-12-21/h2,4-5,11-14,18,20H,3,6-10,15-17,19H2,1H3,(H2,27,28,30)
InChIKeyGVKZZZJRXPNPIC-UHFFFAOYSA-N
MW422.64 g/mol
LogP5.65
Rot. Bonds5

About 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea

1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea (PubChem CID 133149918) has the molecular formula C25H34N4S and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea.

Molecular Properties

Compound Name1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea
PubChem CID133149918
Molecular FormulaC25H34N4S
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Name1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESCC1CCCCN1c1ccc(NC(=S)NCC2(c3ccccc3)CCCCC2)cn1
InChIInChI=1S/C25H34N4S/c1-20-10-6-9-17-29(20)23-14-13-22(18-26-23)28-24(30)27-19-25(15-7-3-8-16-25)21-11-4-2-5-12-21/h2,4-5,11-14,18,20H,3,6-10,15-17,19H2,1H3,(H2,27,28,30)
InChIKeyGVKZZZJRXPNPIC-UHFFFAOYSA-N
XLogP5.65
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179310
1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178806
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100788046
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789020
1-[6-[(2R)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-propan-2-ylthiourea
CID 125047318
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 133178947
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789362
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)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045594
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 100788332

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The IUPAC name of 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea (CID 133149918) is 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea.
What is the SMILES notation for 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The canonical SMILES for 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea is CC1CCCCN1c1ccc(NC(=S)NCC2(c3ccccc3)CCCCC2)cn1.
What is the InChIKey of 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The InChIKey is GVKZZZJRXPNPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4S/c1-20-10-6-9-17-29(20)23-14-13-22(18-26-23)28-24(30)27-19-25(15-7-3-8-16-25)21-11-4-2-5-12-21/h2,4-5,11-14,18,20H,3,6-10,15-17,19H2,1H3,(H2,27,28,30).
What are the key properties of 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea has a molecular weight of 422.64 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylpiperidin-1-yl)-3-pyridinyl]-3-[(1-phenylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 133149918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).