N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide

C18H17ClFN3O2S — CID 4510137

IUPACN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H17ClFN3O2S/c1-2-3-16(24)21-13-8-9-14(19)15(10-13)22-18(26)23-17(25)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyVSHIINJNXRILBZ-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.34
Rot. Bonds5

About N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide (PubChem CID 4510137) has the molecular formula C18H17ClFN3O2S and a molecular weight of 393.87 g/mol. Its IUPAC name is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
PubChem CID4510137
Molecular FormulaC18H17ClFN3O2S
Molecular Weight393.87 g/mol
Exact Mass393.07
IUPAC NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H17ClFN3O2S/c1-2-3-16(24)21-13-8-9-14(19)15(10-13)22-18(26)23-17(25)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyVSHIINJNXRILBZ-UHFFFAOYSA-N
XLogP4.34
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.34
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

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
CID 17174639
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
4-fluoro-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2281952
N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
CID 54786752
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide
CID 54831238
N-[5-(butanoylamino)-2-chlorophenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 2236520
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800
N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 4512437

Frequently Asked Questions

What is the IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide (CID 4510137) is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide?
The InChIKey is VSHIINJNXRILBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2S/c1-2-3-16(24)21-13-8-9-14(19)15(10-13)22-18(26)23-17(25)11-4-6-12(20)7-5-11/h4-10H,2-3H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide?
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide has a molecular weight of 393.87 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 4510137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).