2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide

C13H18ClN3OS — CID 62947297

IUPAC2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
SMILESCCCCN(CC(N)=O)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H18ClN3OS/c1-2-3-6-17(8-12(15)18)9-4-5-10(13(16)19)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyBNQNMYOOEXHXKQ-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.07
Rot. Bonds7

About 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide

2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide (PubChem CID 62947297) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide.

Molecular Properties

Compound Name2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
PubChem CID62947297
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
SMILESCCCCN(CC(N)=O)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H18ClN3OS/c1-2-3-6-17(8-12(15)18)9-4-5-10(13(16)19)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyBNQNMYOOEXHXKQ-UHFFFAOYSA-N
XLogP2.07
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
CID 62948300
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
2-chloro-4-(dibutylamino)-N'-hydroxybenzenecarboximidamide
CID 76997817
2-[butyl-(4-carbamothioyl-3-pyridinyl)amino]acetamide
CID 113269629
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
2-[N-butyl-4-(ethylaminomethyl)-3-methylanilino]acetamide
CID 62128442
2-(4-fluoro-N-pentylanilino)acetamide
CID 57125952
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482

Frequently Asked Questions

What is the IUPAC name of 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide?
The IUPAC name of 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide (CID 62947297) is 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide.
What is the SMILES notation for 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide?
The canonical SMILES for 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide is CCCCN(CC(N)=O)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide?
The InChIKey is BNQNMYOOEXHXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-2-3-6-17(8-12(15)18)9-4-5-10(13(16)19)11(14)7-9/h4-5,7H,2-3,6,8H2,1H3,(H2,15,18)(H2,16,19).
What are the key properties of 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide?
2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide has a molecular weight of 299.83 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide is sourced from PubChem (CID 62947297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).