N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide

C18H17ClIN3O2S — CID 4510130

IUPACN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C18H17ClIN3O2S/c1-2-5-16(24)21-11-8-9-13(19)15(10-11)22-18(26)23-17(25)12-6-3-4-7-14(12)20/h3-4,6-10H,2,5H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyDZXXVJNVFDSVDI-UHFFFAOYSA-N
MW501.78 g/mol
LogP4.81
Rot. Bonds5

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

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide (PubChem CID 4510130) has the molecular formula C18H17ClIN3O2S and a molecular weight of 501.78 g/mol. Its IUPAC name is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
PubChem CID4510130
Molecular FormulaC18H17ClIN3O2S
Molecular Weight501.78 g/mol
Exact Mass500.98
IUPAC NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2I)c1
InChIInChI=1S/C18H17ClIN3O2S/c1-2-5-16(24)21-11-8-9-13(19)15(10-11)22-18(26)23-17(25)12-6-3-4-7-14(12)20/h3-4,6-10H,2,5H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyDZXXVJNVFDSVDI-UHFFFAOYSA-N
XLogP4.81
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.78
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
CID 17317202
N-[5-(butanoylamino)-2-chlorophenyl]-2-methoxybenzamide
CID 960096
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
N-[[3-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778393
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 4512437
3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17109734
N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
CID 54786752
N-[[4-(butanoylamino)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 22778394
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
CID 17174639

Frequently Asked Questions

What is the IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide (CID 4510130) is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2I)c1.
What is the InChIKey of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide?
The InChIKey is DZXXVJNVFDSVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClIN3O2S/c1-2-5-16(24)21-11-8-9-13(19)15(10-11)22-18(26)23-17(25)12-6-3-4-7-14(12)20/h3-4,6-10H,2,5H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide?
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide has a molecular weight of 501.78 g/mol, XLogP of 4.81, 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]-2-iodobenzamide is sourced from PubChem (CID 4510130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).