1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea

C15H11FN4OS — CID 9468862

IUPAC1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
SMILESN#Cc1cccc(C(=O)NNC(=S)Nc2ccccc2F)c1
InChIInChI=1S/C15H11FN4OS/c16-12-6-1-2-7-13(12)18-15(22)20-19-14(21)11-5-3-4-10(8-11)9-17/h1-8H,(H,19,21)(H2,18,20,22)
InChIKeyYVPMATODPMQCIJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.33
Rot. Bonds2

About 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea

1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea (PubChem CID 9468862) has the molecular formula C15H11FN4OS and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
PubChem CID9468862
Molecular FormulaC15H11FN4OS
Molecular Weight314.35 g/mol
Exact Mass314.06
IUPAC Name1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
SMILESN#Cc1cccc(C(=O)NNC(=S)Nc2ccccc2F)c1
InChIInChI=1S/C15H11FN4OS/c16-12-6-1-2-7-13(12)18-15(22)20-19-14(21)11-5-3-4-10(8-11)9-17/h1-8H,(H,19,21)(H2,18,20,22)
InChIKeyYVPMATODPMQCIJ-UHFFFAOYSA-N
XLogP2.33
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

3-chloro-N-[3-[[(2-fluorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 11842641
1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
CID 9425663
1-[(3-cyanobenzoyl)amino]-3-ethylthiourea
CID 7977611
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624
3-chloro-N-[2-[2-[(2-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9468642
3-cyano-N-(2,3,5,6-tetrafluorophenyl)benzamide
CID 103600288
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
2,5-dichloro-N'-(3-cyanobenzoyl)benzohydrazide
CID 7910683
1-(2-fluorophenyl)-3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]thiourea
CID 8788648
1-[(4-butylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9085190
1-[[3-(ethoxymethyl)-4-methoxybenzoyl]amino]-3-(2-fluorophenyl)thiourea
CID 9085178
3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87470907

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea (CID 9468862) is 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea is N#Cc1cccc(C(=O)NNC(=S)Nc2ccccc2F)c1.
What is the InChIKey of 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea?
The InChIKey is YVPMATODPMQCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4OS/c16-12-6-1-2-7-13(12)18-15(22)20-19-14(21)11-5-3-4-10(8-11)9-17/h1-8H,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea?
1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea has a molecular weight of 314.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9468862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).