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

C14H13FN4OS — CID 730468

IUPAC1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C14H13FN4OS/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h1-9H,(H2,16,18,20)(H2,17,19,21)
InChIKeyALHIWRKDDCLJTD-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.85
Rot. Bonds2

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

1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea (PubChem CID 730468) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea
PubChem CID730468
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C14H13FN4OS/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h1-9H,(H2,16,18,20)(H2,17,19,21)
InChIKeyALHIWRKDDCLJTD-UHFFFAOYSA-N
XLogP2.85
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.85
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-fluorophenyl)carbamothioylamino]-3-phenylurea?
The IUPAC name of 1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea (CID 730468) is 1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea?
The canonical SMILES for 1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea is O=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1.
What is the InChIKey of 1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea?
The InChIKey is ALHIWRKDDCLJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c15-10-6-8-12(9-7-10)17-14(21)19-18-13(20)16-11-4-2-1-3-5-11/h1-9H,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea?
1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea has a molecular weight of 304.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)carbamothioylamino]-3-phenylurea is sourced from PubChem (CID 730468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).