1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea

C19H24ClN5S — CID 100783153

IUPAC1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C19H24ClN5S/c1-14-6-8-15(9-7-14)13-21-19(26)24-18-22-16(20)12-17(23-18)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11,13H2,1H3,(H2,21,22,23,24,26)
InChIKeyDEYAULVGQVPKCC-UHFFFAOYSA-N
MW389.96 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea

1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 100783153) has the molecular formula C19H24ClN5S and a molecular weight of 389.96 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
PubChem CID100783153
Molecular FormulaC19H24ClN5S
Molecular Weight389.96 g/mol
Exact Mass389.14
IUPAC Name1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C19H24ClN5S/c1-14-6-8-15(9-7-14)13-21-19(26)24-18-22-16(20)12-17(23-18)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11,13H2,1H3,(H2,21,22,23,24,26)
InChIKeyDEYAULVGQVPKCC-UHFFFAOYSA-N
XLogP4.31
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.96
LogP ≤ 54.31
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-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784506
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781358
1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 125046604
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791970
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782830
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100782129
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775606
1-[(4-methylphenyl)methyl]-3-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045947

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (CID 100783153) is 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is DEYAULVGQVPKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5S/c1-14-6-8-15(9-7-14)13-21-19(26)24-18-22-16(20)12-17(23-18)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11,13H2,1H3,(H2,21,22,23,24,26).
What are the key properties of 1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 389.96 g/mol, XLogP of 4.31, 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-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 100783153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).