N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide

C19H19FN4O3S — CID 4950508

IUPACN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H19FN4O3S/c1-2-5-16(25)21-13-10-8-12(9-11-13)17(26)23-24-19(28)22-18(27)14-6-3-4-7-15(14)20/h3-4,6-11H,2,5H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyNMMHXHZWJAVMGE-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.51
Rot. Bonds5

About N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide

N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide (PubChem CID 4950508) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
PubChem CID4950508
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC NameN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H19FN4O3S/c1-2-5-16(25)21-13-10-8-12(9-11-13)17(26)23-24-19(28)22-18(27)14-6-3-4-7-15(14)20/h3-4,6-11H,2,5H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,28)
InChIKeyNMMHXHZWJAVMGE-UHFFFAOYSA-N
XLogP2.51
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4950483
N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4937156
N-[4-[[(2-iodobenzoyl)amino]carbamoyl]phenyl]butanamide
CID 1011744
N-[4-[[(2-bromobenzoyl)amino]carbamoyl]phenyl]butanamide
CID 1011742
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4506431
methyl 4-[[[4-(pentanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178751
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2234389
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide (CID 4950508) is N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide is CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide?
The InChIKey is NMMHXHZWJAVMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-2-5-16(25)21-13-10-8-12(9-11-13)17(26)23-24-19(28)22-18(27)14-6-3-4-7-15(14)20/h3-4,6-11H,2,5H2,1H3,(H,21,25)(H,23,26)(H2,22,24,27,28).
What are the key properties of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide?
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide has a molecular weight of 402.45 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 4950508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).