N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide

C15H20ClN3O2S — CID 891665

IUPACN-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C15H20ClN3O2S/c1-4-5-13(20)17-10-6-7-11(16)12(8-10)18-15(22)19-14(21)9(2)3/h6-9H,4-5H2,1-3H3,(H,17,20)(H2,18,19,21,22)
InChIKeyQHFKMLONLHVENQ-UHFFFAOYSA-N
MW341.86 g/mol
LogP3.55
Rot. Bonds5

About N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide

N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide (PubChem CID 891665) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide
PubChem CID891665
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC NameN-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C(C)C)c1
InChIInChI=1S/C15H20ClN3O2S/c1-4-5-13(20)17-10-6-7-11(16)12(8-10)18-15(22)19-14(21)9(2)3/h6-9H,4-5H2,1-3H3,(H,17,20)(H2,18,19,21,22)
InChIKeyQHFKMLONLHVENQ-UHFFFAOYSA-N
XLogP3.55
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.55
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-[(2-chlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 2198108
N-[3-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 2209137
Barbituric acid, 1-(p-chlorophenyl)-2-thio-
CID 3032850
N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide
CID 894971
N-[4-chloro-3-(propanoylamino)phenyl]butanamide
CID 2411856
N-[(2,4-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 833554
N-(3-{[(isobutyrylamino)carbonothioyl]amino}phenyl)pentanamide
CID 2189927
N-(3-amino-4-chlorophenyl)butanamide
CID 891634
N-(3-Amino-4-chlorophenyl)acetamide
CID 103996
N-(3-{[(propionylamino)carbonothioyl]amino}phenyl)propanamide
CID 884896
3-Acetyl-1-(4-chlorophenyl)thiourea
CID 880290
N-{4-chloro-3-[(2,2-dimethylpropanoyl)amino]phenyl}butanamide
CID 891895

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide (CID 891665) is N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C(C)C)c1.
What is the InChIKey of N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide?
The InChIKey is QHFKMLONLHVENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-4-5-13(20)17-10-6-7-11(16)12(8-10)18-15(22)19-14(21)9(2)3/h6-9H,4-5H2,1-3H3,(H,17,20)(H2,18,19,21,22).
What are the key properties of N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide?
N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide has a molecular weight of 341.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(2-methylpropanoylcarbamothioylamino)phenyl]butanamide is sourced from PubChem (CID 891665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).