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

C17H26ClN5S — CID 100791148

IUPAC1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
SMILESS=C(Nc1nc(Cl)cc(N2CCCCCC2)n1)NC1CCCCC1
InChIInChI=1S/C17H26ClN5S/c18-14-12-15(23-10-6-1-2-7-11-23)21-16(20-14)22-17(24)19-13-8-4-3-5-9-13/h12-13H,1-11H2,(H2,19,20,21,22,24)
InChIKeyPRTRERZNFBKDDD-UHFFFAOYSA-N
MW367.95 g/mol
LogP4.13
Rot. Bonds3

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

1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea (PubChem CID 100791148) has the molecular formula C17H26ClN5S and a molecular weight of 367.95 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
PubChem CID100791148
Molecular FormulaC17H26ClN5S
Molecular Weight367.95 g/mol
Exact Mass367.16
IUPAC Name1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
SMILESS=C(Nc1nc(Cl)cc(N2CCCCCC2)n1)NC1CCCCC1
InChIInChI=1S/C17H26ClN5S/c18-14-12-15(23-10-6-1-2-7-11-23)21-16(20-14)22-17(24)19-13-8-4-3-5-9-13/h12-13H,1-11H2,(H2,19,20,21,22,24)
InChIKeyPRTRERZNFBKDDD-UHFFFAOYSA-N
XLogP4.13
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 54.13
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-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
CID 100790872
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791388
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791389
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclohexyl-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133180082
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791278
1-cyclohexyl-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791103
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea (CID 100791148) is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea is S=C(Nc1nc(Cl)cc(N2CCCCCC2)n1)NC1CCCCC1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea?
The InChIKey is PRTRERZNFBKDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5S/c18-14-12-15(23-10-6-1-2-7-11-23)21-16(20-14)22-17(24)19-13-8-4-3-5-9-13/h12-13H,1-11H2,(H2,19,20,21,22,24).
What are the key properties of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea?
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea has a molecular weight of 367.95 g/mol, XLogP of 4.13, 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-chloropyrimidin-2-yl]-3-cyclohexylthiourea is sourced from PubChem (CID 100791148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).