1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea

C24H34N6S — CID 133197385

IUPAC1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C24H34N6S/c1-19(20-12-6-4-7-13-20)25-24(31)28-23-26-21(29-14-8-2-3-9-15-29)18-22(27-23)30-16-10-5-11-17-30/h4,6-7,12-13,18-19H,2-3,5,8-11,14-17H2,1H3,(H2,25,26,27,28,31)
InChIKeyHVDDNQXPKFSWDY-UHFFFAOYSA-N
MW438.65 g/mol
LogP4.89
Rot. Bonds5

About 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea

1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea (PubChem CID 133197385) has the molecular formula C24H34N6S and a molecular weight of 438.65 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
PubChem CID133197385
Molecular FormulaC24H34N6S
Molecular Weight438.65 g/mol
Exact Mass438.26
IUPAC Name1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1)c1ccccc1
InChIInChI=1S/C24H34N6S/c1-19(20-12-6-4-7-13-20)25-24(31)28-23-26-21(29-14-8-2-3-9-15-29)18-22(27-23)30-16-10-5-11-17-30/h4,6-7,12-13,18-19H,2-3,5,8-11,14-17H2,1H3,(H2,25,26,27,28,31)
InChIKeyHVDDNQXPKFSWDY-UHFFFAOYSA-N
XLogP4.89
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.89
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-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
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,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197386
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 125046910
1-[4,6-bis(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785093
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea (CID 133197385) is 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1)c1ccccc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The InChIKey is HVDDNQXPKFSWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6S/c1-19(20-12-6-4-7-13-20)25-24(31)28-23-26-21(29-14-8-2-3-9-15-29)18-22(27-23)30-16-10-5-11-17-30/h4,6-7,12-13,18-19H,2-3,5,8-11,14-17H2,1H3,(H2,25,26,27,28,31).
What are the key properties of 1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea has a molecular weight of 438.65 g/mol, XLogP of 4.89, 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-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133197385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).