1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea

C12H11ClN4S — CID 45489553

IUPAC1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea
SMILESS=C(NCc1ccc(Cl)cc1)Nc1ccncn1
InChIInChI=1S/C12H11ClN4S/c13-10-3-1-9(2-4-10)7-15-12(18)17-11-5-6-14-8-16-11/h1-6,8H,7H2,(H2,14,15,16,17,18)
InChIKeyOGNMHWKGUOLXFH-UHFFFAOYSA-N
MW278.77 g/mol
LogP2.62
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea

1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea (PubChem CID 45489553) has the molecular formula C12H11ClN4S and a molecular weight of 278.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea
PubChem CID45489553
Molecular FormulaC12H11ClN4S
Molecular Weight278.77 g/mol
Exact Mass278.04
IUPAC Name1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea
SMILESS=C(NCc1ccc(Cl)cc1)Nc1ccncn1
InChIInChI=1S/C12H11ClN4S/c13-10-3-1-9(2-4-10)7-15-12(18)17-11-5-6-14-8-16-11/h1-6,8H,7H2,(H2,14,15,16,17,18)
InChIKeyOGNMHWKGUOLXFH-UHFFFAOYSA-N
XLogP2.62
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.77
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]pyrimidin-4-amine
CID 61252594
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 24741035
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea
CID 19687484
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-(4-chlorophenyl)-N-pyrimidin-4-ylcyclopropane-1-carboxamide
CID 110464732
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
5-chloro-2-hydroxy-N-pyrimidin-4-ylbenzamide
CID 156706077
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea (CID 45489553) is 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea is S=C(NCc1ccc(Cl)cc1)Nc1ccncn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea?
The InChIKey is OGNMHWKGUOLXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S/c13-10-3-1-9(2-4-10)7-15-12(18)17-11-5-6-14-8-16-11/h1-6,8H,7H2,(H2,14,15,16,17,18).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea?
1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea has a molecular weight of 278.77 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-pyrimidin-4-ylthiourea is sourced from PubChem (CID 45489553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).