1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea

C15H16N4OS — CID 668308

IUPAC1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea
SMILESCc1ccc(NC(=S)NNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C15H16N4OS/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyMCIAGORSNUAPLG-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.02
Rot. Bonds2

About 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea

1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea (PubChem CID 668308) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea
PubChem CID668308
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea
SMILESCc1ccc(NC(=S)NNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C15H16N4OS/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyMCIAGORSNUAPLG-UHFFFAOYSA-N
XLogP3.02
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.02
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 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea?
The IUPAC name of 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea (CID 668308) is 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea.
What is the SMILES notation for 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea?
The canonical SMILES for 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea is Cc1ccc(NC(=S)NNC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea?
The InChIKey is MCIAGORSNUAPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-11-7-9-13(10-8-11)17-15(21)19-18-14(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea?
1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea has a molecular weight of 300.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)carbamothioylamino]-3-phenylurea is sourced from PubChem (CID 668308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).