1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea

C19H31N5OS — CID 100791165

IUPAC1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
SMILESCOc1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCCC2)n1
InChIInChI=1S/C19H31N5OS/c1-25-17-14-16(24-12-8-4-5-9-13-24)21-18(22-17)23-19(26)20-15-10-6-2-3-7-11-15/h14-15H,2-13H2,1H3,(H2,20,21,22,23,26)
InChIKeyPQPPGCCUUPLWFL-UHFFFAOYSA-N
MW377.56 g/mol
LogP3.87
Rot. Bonds4

About 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea

1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea (PubChem CID 100791165) has the molecular formula C19H31N5OS and a molecular weight of 377.56 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
PubChem CID100791165
Molecular FormulaC19H31N5OS
Molecular Weight377.56 g/mol
Exact Mass377.22
IUPAC Name1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
SMILESCOc1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCCC2)n1
InChIInChI=1S/C19H31N5OS/c1-25-17-14-16(24-12-8-4-5-9-13-24)21-18(22-17)23-19(26)20-15-10-6-2-3-7-11-15/h14-15H,2-13H2,1H3,(H2,20,21,22,23,26)
InChIKeyPQPPGCCUUPLWFL-UHFFFAOYSA-N
XLogP3.87
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 53.87
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-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790896
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790930
1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100791214
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
1-(4-methoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-propan-2-ylthiourea
CID 100775059
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791278
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea (CID 100791165) is 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea is COc1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea?
The InChIKey is PQPPGCCUUPLWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5OS/c1-25-17-14-16(24-12-8-4-5-9-13-24)21-18(22-17)23-19(26)20-15-10-6-2-3-7-11-15/h14-15H,2-13H2,1H3,(H2,20,21,22,23,26).
What are the key properties of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea?
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea has a molecular weight of 377.56 g/mol, XLogP of 3.87, 4 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-methoxypyrimidin-2-yl]-3-cycloheptylthiourea is sourced from PubChem (CID 100791165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).