1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea

C25H36N6S — CID 125046910

IUPAC1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESC[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC[C@H]2C)n1)c1ccccc1
InChIInChI=1S/C25H36N6S/c1-19-12-8-11-17-31(19)23-18-22(30-15-9-3-4-10-16-30)27-24(28-23)29-25(32)26-20(2)21-13-6-5-7-14-21/h5-7,13-14,18-20H,3-4,8-12,15-17H2,1-2H3,(H2,26,27,28,29,32)/t19-,20+/m1/s1
InChIKeyVDHOCMCWHQVOEJ-UXHICEINSA-N
MW452.67 g/mol
LogP5.28
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea

1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 125046910) has the molecular formula C25H36N6S and a molecular weight of 452.67 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID125046910
Molecular FormulaC25H36N6S
Molecular Weight452.67 g/mol
Exact Mass452.27
IUPAC Name1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
SMILESC[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC[C@H]2C)n1)c1ccccc1
InChIInChI=1S/C25H36N6S/c1-19-12-8-11-17-31(19)23-18-22(30-15-9-3-4-10-16-30)27-24(28-23)29-25(32)26-20(2)21-13-6-5-7-14-21/h5-7,13-14,18-20H,3-4,8-12,15-17H2,1-2H3,(H2,26,27,28,29,32)/t19-,20+/m1/s1
InChIKeyVDHOCMCWHQVOEJ-UXHICEINSA-N
XLogP5.28
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 55.28
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-chloro-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125045747
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197470
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea (CID 125046910) is 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea is C[C@H](NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCC[C@H]2C)n1)c1ccccc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is VDHOCMCWHQVOEJ-UXHICEINSA-N. The full InChI is InChI=1S/C25H36N6S/c1-19-12-8-11-17-31(19)23-18-22(30-15-9-3-4-10-16-30)27-24(28-23)29-25(32)26-20(2)21-13-6-5-7-14-21/h5-7,13-14,18-20H,3-4,8-12,15-17H2,1-2H3,(H2,26,27,28,29,32)/t19-,20+/m1/s1.
What are the key properties of 1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea?
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 452.67 g/mol, XLogP of 5.28, 5 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-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 125046910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).