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

C20H27N5S — CID 133197448

IUPAC1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
SMILESCc1cc(N2CCCCCC2)nc(NC(=S)NC(C)c2ccccc2)n1
InChIInChI=1S/C20H27N5S/c1-15-14-18(25-12-8-3-4-9-13-25)23-19(21-15)24-20(26)22-16(2)17-10-6-5-7-11-17/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3,(H2,21,22,23,24,26)
InChIKeyAPFZGHXYPGAKAM-UHFFFAOYSA-N
MW369.54 g/mol
LogP4.21
Rot. Bonds4

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

1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea (PubChem CID 133197448) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
PubChem CID133197448
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Name1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
SMILESCc1cc(N2CCCCCC2)nc(NC(=S)NC(C)c2ccccc2)n1
InChIInChI=1S/C20H27N5S/c1-15-14-18(25-12-8-3-4-9-13-25)23-19(21-15)24-20(26)22-16(2)17-10-6-5-7-11-17/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3,(H2,21,22,23,24,26)
InChIKeyAPFZGHXYPGAKAM-UHFFFAOYSA-N
XLogP4.21
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197386
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-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
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-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197333

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea (CID 133197448) is 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea is Cc1cc(N2CCCCCC2)nc(NC(=S)NC(C)c2ccccc2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
The InChIKey is APFZGHXYPGAKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S/c1-15-14-18(25-12-8-3-4-9-13-25)23-19(21-15)24-20(26)22-16(2)17-10-6-5-7-11-17/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3,(H2,21,22,23,24,26).
What are the key properties of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea?
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea has a molecular weight of 369.54 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 133197448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).