4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide

C18H16FN3O2S — CID 6579165

IUPAC4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O2S/c19-13-8-6-12(7-9-13)16(23)20-18(25)22-21-17(24)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,21,24)(H2,20,22,23,25)/t14-,15+/m1/s1
InChIKeyIXRUHKBVDMDINP-CABCVRRESA-N
MW357.41 g/mol
LogP2.26
Rot. Bonds3

About 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide

4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide (PubChem CID 6579165) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
PubChem CID6579165
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O2S/c19-13-8-6-12(7-9-13)16(23)20-18(25)22-21-17(24)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,21,24)(H2,20,22,23,25)/t14-,15+/m1/s1
InChIKeyIXRUHKBVDMDINP-CABCVRRESA-N
XLogP2.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.26
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

N-[(propanoylamino)carbamothioyl]benzamide
CID 1728350
N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 1788711
N-(N'-Benzoyl-hydrazinocarbothioyl)-4-methyl-benzamide
CID 1728278
N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 1790571
N-[[[(2-methylphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]benzamide
CID 1790578
4-methyl-N-[(2-propionylhydrazino)carbothioyl]benzamide
CID 1728276
N-(acetamidocarbamothioyl)-2,2-diphenylacetamide
CID 1728327
N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 1790575
4-chloro-N-{[2-(3-phenylpropanoyl)hydrazino]carbothioyl}benzamide
CID 1790651
N-{[2-(4-biphenylylcarbonyl)hydrazino]carbonothioyl}-2,2-dimethylpropanamide
CID 2236648
N-{[2-(diphenylacetyl)hydrazino]carbonothioyl}-2,2-dimethylpropanamide
CID 2237501
N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide
CID 3138386

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide (CID 6579165) is 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide is O=C(NC(=S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide?
The InChIKey is IXRUHKBVDMDINP-CABCVRRESA-N. The full InChI is InChI=1S/C18H16FN3O2S/c19-13-8-6-12(7-9-13)16(23)20-18(25)22-21-17(24)15-10-14(15)11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H,21,24)(H2,20,22,23,25)/t14-,15+/m1/s1.
What are the key properties of 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide?
4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide has a molecular weight of 357.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 6579165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).