1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea

C14H15ClN4O2S — CID 100781397

IUPAC1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
SMILESCOc1cc(OC)nc(NC(=S)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H15ClN4O2S/c1-20-11-7-12(21-2)18-13(17-11)19-14(22)16-8-9-3-5-10(15)6-4-9/h3-7H,8H2,1-2H3,(H2,16,17,18,19,22)
InChIKeyXZYGKECURUECAF-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.63
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea

1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea (PubChem CID 100781397) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
PubChem CID100781397
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
SMILESCOc1cc(OC)nc(NC(=S)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H15ClN4O2S/c1-20-11-7-12(21-2)18-13(17-11)19-14(22)16-8-9-3-5-10(15)6-4-9/h3-7H,8H2,1-2H3,(H2,16,17,18,19,22)
InChIKeyXZYGKECURUECAF-UHFFFAOYSA-N
XLogP2.63
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea
CID 100781418
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783077
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100789468
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-[(4-fluorophenyl)methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100783171
2-(4-chloroanilino)-N-(4,6-dimethoxypyrimidin-2-yl)-2-sulfanylideneacetamide
CID 10269459
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
CID 100783156
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785748
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197092

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea (CID 100781397) is 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea is COc1cc(OC)nc(NC(=S)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea?
The InChIKey is XZYGKECURUECAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c1-20-11-7-12(21-2)18-13(17-11)19-14(22)16-8-9-3-5-10(15)6-4-9/h3-7H,8H2,1-2H3,(H2,16,17,18,19,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea has a molecular weight of 338.82 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea is sourced from PubChem (CID 100781397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).