1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea

C14H14N4OS — CID 851774

IUPAC1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NC(=S)c2ccccc2)n1
InChIInChI=1S/C14H14N4OS/c1-9-8-10(2)16-13(15-9)18-14(19)17-12(20)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyKBPZTBWPTBUXFV-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.59
Rot. Bonds2

About 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea

1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea (PubChem CID 851774) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea
PubChem CID851774
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NC(=S)c2ccccc2)n1
InChIInChI=1S/C14H14N4OS/c1-9-8-10(2)16-13(15-9)18-14(19)17-12(20)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyKBPZTBWPTBUXFV-UHFFFAOYSA-N
XLogP2.59
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.59
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

N-(4,6-dimethylpyrimidin-2-yl)-5-oxo-5-phenylpentanamide
CID 108807515
[(4,6-dimethylpyrimidin-2-yl)amino] benzoate
CID 14045751
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17099481
1-(4-bromobenzenecarbothioyl)-3-phenylurea
CID 5007969
N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide
CID 23247291
1-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
CID 7285525
2-[[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-sulfonylmethyl]benzoic acid
CID 88700432
3-amino-N-(4,6-dimethylpyrimidin-2-yl)-2-phenylpropanamide
CID 62878158
N-(4,6-dimethylpyrimidin-2-yl)-2,6-dihydroxybenzamide
CID 107688990
N-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804181

Frequently Asked Questions

What is the IUPAC name of 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea?
The IUPAC name of 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea (CID 851774) is 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea?
The canonical SMILES for 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea is Cc1cc(C)nc(NC(=O)NC(=S)c2ccccc2)n1.
What is the InChIKey of 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea?
The InChIKey is KBPZTBWPTBUXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-8-10(2)16-13(15-9)18-14(19)17-12(20)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20).
What are the key properties of 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea?
1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea has a molecular weight of 286.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenecarbonothioyl)-3-(4,6-dimethylpyrimidin-2-yl)urea is sourced from PubChem (CID 851774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).