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

C14H22ClN5S — CID 100775606

IUPAC1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(Cl)cc(N2CCCCCC2)n1
InChIInChI=1S/C14H22ClN5S/c1-10(2)16-14(21)19-13-17-11(15)9-12(18-13)20-7-5-3-4-6-8-20/h9-10H,3-8H2,1-2H3,(H2,16,17,18,19,21)
InChIKeyUCODUEIJFONHDE-UHFFFAOYSA-N
MW327.89 g/mol
LogP3.21
Rot. Bonds3

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

1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea (PubChem CID 100775606) has the molecular formula C14H22ClN5S and a molecular weight of 327.89 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea
PubChem CID100775606
Molecular FormulaC14H22ClN5S
Molecular Weight327.89 g/mol
Exact Mass327.13
IUPAC Name1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nc(Cl)cc(N2CCCCCC2)n1
InChIInChI=1S/C14H22ClN5S/c1-10(2)16-14(21)19-13-17-11(15)9-12(18-13)20-7-5-3-4-6-8-20/h9-10H,3-8H2,1-2H3,(H2,16,17,18,19,21)
InChIKeyUCODUEIJFONHDE-UHFFFAOYSA-N
XLogP3.21
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.89
LogP ≤ 53.21
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-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-methylthiourea
CID 100773732
1-(4-methoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-propan-2-ylthiourea
CID 100775059
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775588
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783153
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775436
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
4-chloro-N-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 123974719
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea (CID 100775606) is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1nc(Cl)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea?
The InChIKey is UCODUEIJFONHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5S/c1-10(2)16-14(21)19-13-17-11(15)9-12(18-13)20-7-5-3-4-6-8-20/h9-10H,3-8H2,1-2H3,(H2,16,17,18,19,21).
What are the key properties of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea?
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea has a molecular weight of 327.89 g/mol, XLogP of 3.21, 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-propan-2-ylthiourea is sourced from PubChem (CID 100775606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).