2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide

C20H17FN4OS — CID 100641344

IUPAC2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccccc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H17FN4OS/c21-15-7-9-16(10-8-15)24-20(27)25-18-6-2-1-5-17(18)19(26)23-13-14-4-3-11-22-12-14/h1-12H,13H2,(H,23,26)(H2,24,25,27)
InChIKeyHTFFQVCKMTTXSE-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.96
Rot. Bonds5

About 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide

2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 100641344) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID100641344
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccccc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H17FN4OS/c21-15-7-9-16(10-8-15)24-20(27)25-18-6-2-1-5-17(18)19(26)23-13-14-4-3-11-22-12-14/h1-12H,13H2,(H,23,26)(H2,24,25,27)
InChIKeyHTFFQVCKMTTXSE-UHFFFAOYSA-N
XLogP3.96
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100639374
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
2-[(2-phenylacetyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 2986089
2-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 17200377
2-[(4-fluorophenyl)methoxy]-N-(pyridin-3-ylmethyl)benzamide
CID 8851794
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
(3S)-1-[(4-fluorophenyl)methyl]-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 38100346
2-fluoro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 107358424
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 100641344) is 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1ccccc1NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is HTFFQVCKMTTXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-15-7-9-16(10-8-15)24-20(27)25-18-6-2-1-5-17(18)19(26)23-13-14-4-3-11-22-12-14/h1-12H,13H2,(H,23,26)(H2,24,25,27).
What are the key properties of 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide?
2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 380.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 100641344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).