[(4-methylphenyl)carbamothioylamino]urea

C9H12N4OS — CID 1298599

IUPAC[(4-methylphenyl)carbamothioylamino]urea
SMILESCc1ccc(NC(=S)NNC(N)=O)cc1
InChIInChI=1S/C9H12N4OS/c1-6-2-4-7(5-3-6)11-9(15)13-12-8(10)14/h2-5H,1H3,(H3,10,12,14)(H2,11,13,15)
InChIKeyROJVWTAFZNYEAQ-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.86
Rot. Bonds1

About [(4-methylphenyl)carbamothioylamino]urea

[(4-methylphenyl)carbamothioylamino]urea (PubChem CID 1298599) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is [(4-methylphenyl)carbamothioylamino]urea.

Molecular Properties

Compound Name[(4-methylphenyl)carbamothioylamino]urea
PubChem CID1298599
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name[(4-methylphenyl)carbamothioylamino]urea
SMILESCc1ccc(NC(=S)NNC(N)=O)cc1
InChIInChI=1S/C9H12N4OS/c1-6-2-4-7(5-3-6)11-9(15)13-12-8(10)14/h2-5H,1H3,(H3,10,12,14)(H2,11,13,15)
InChIKeyROJVWTAFZNYEAQ-UHFFFAOYSA-N
XLogP0.86
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)carbamothioylamino]urea?
The IUPAC name of [(4-methylphenyl)carbamothioylamino]urea (CID 1298599) is [(4-methylphenyl)carbamothioylamino]urea.
What is the SMILES notation for [(4-methylphenyl)carbamothioylamino]urea?
The canonical SMILES for [(4-methylphenyl)carbamothioylamino]urea is Cc1ccc(NC(=S)NNC(N)=O)cc1.
What is the InChIKey of [(4-methylphenyl)carbamothioylamino]urea?
The InChIKey is ROJVWTAFZNYEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-6-2-4-7(5-3-6)11-9(15)13-12-8(10)14/h2-5H,1H3,(H3,10,12,14)(H2,11,13,15).
What are the key properties of [(4-methylphenyl)carbamothioylamino]urea?
[(4-methylphenyl)carbamothioylamino]urea has a molecular weight of 224.29 g/mol, XLogP of 0.86, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)carbamothioylamino]urea is sourced from PubChem (CID 1298599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).