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

C18H29N5S — CID 100791095

IUPAC1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
SMILESCc1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C18H29N5S/c1-14-13-16(23-11-7-2-3-8-12-23)21-17(19-14)22-18(24)20-15-9-5-4-6-10-15/h13,15H,2-12H2,1H3,(H2,19,20,21,22,24)
InChIKeyRQANNBNQOGVBPE-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.78
Rot. Bonds3

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

1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea (PubChem CID 100791095) has the molecular formula C18H29N5S and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
PubChem CID100791095
Molecular FormulaC18H29N5S
Molecular Weight347.53 g/mol
Exact Mass347.21
IUPAC Name1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
SMILESCc1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C18H29N5S/c1-14-13-16(23-11-7-2-3-8-12-23)21-17(19-14)22-18(24)20-15-9-5-4-6-10-15/h13,15H,2-12H2,1H3,(H2,19,20,21,22,24)
InChIKeyRQANNBNQOGVBPE-UHFFFAOYSA-N
XLogP3.78
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.78
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-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
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-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
1-cyclohexyl-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133180082
1-cyclohexyl-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791103
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea (CID 100791095) is 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea is Cc1cc(N2CCCCCC2)nc(NC(=S)NC2CCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea?
The InChIKey is RQANNBNQOGVBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5S/c1-14-13-16(23-11-7-2-3-8-12-23)21-17(19-14)22-18(24)20-15-9-5-4-6-10-15/h13,15H,2-12H2,1H3,(H2,19,20,21,22,24).
What are the key properties of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea?
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea has a molecular weight of 347.53 g/mol, XLogP of 3.78, 3 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-cyclohexylthiourea is sourced from PubChem (CID 100791095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).