1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea

C17H19Cl2N5S — CID 100782129

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1nc(Cl)cc(N2CCCCC2)n1
InChIInChI=1S/C17H19Cl2N5S/c18-13-7-3-2-6-12(13)11-20-17(25)23-16-21-14(19)10-15(22-16)24-8-4-1-5-9-24/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,20,21,22,23,25)
InChIKeyDKOLMXRLYMBMHT-UHFFFAOYSA-N
MW396.35 g/mol
LogP4.26
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea

1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100782129) has the molecular formula C17H19Cl2N5S and a molecular weight of 396.35 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100782129
Molecular FormulaC17H19Cl2N5S
Molecular Weight396.35 g/mol
Exact Mass395.07
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(NCc1ccccc1Cl)Nc1nc(Cl)cc(N2CCCCC2)n1
InChIInChI=1S/C17H19Cl2N5S/c18-13-7-3-2-6-12(13)11-20-17(25)23-16-21-14(19)10-15(22-16)24-8-4-1-5-9-24/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,20,21,22,23,25)
InChIKeyDKOLMXRLYMBMHT-UHFFFAOYSA-N
XLogP4.26
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 54.26
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-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea
CID 100782030
1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100781843
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783153
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-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiourea
CID 100791970
1-[(2-chlorophenyl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100782054
1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197173
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea (CID 100782129) is 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea is S=C(NCc1ccccc1Cl)Nc1nc(Cl)cc(N2CCCCC2)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is DKOLMXRLYMBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5S/c18-13-7-3-2-6-12(13)11-20-17(25)23-16-21-14(19)10-15(22-16)24-8-4-1-5-9-24/h2-3,6-7,10H,1,4-5,8-9,11H2,(H2,20,21,22,23,25).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 396.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100782129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).