2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide

C13H18ClN3OS — CID 62496849

IUPAC2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H18ClN3OS/c1-3-7-17(8-11(18)16-2)10-6-4-5-9(14)12(10)13(15)19/h4-6H,3,7-8H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyYSFXZKJLYSEQGA-UHFFFAOYSA-N
MW299.83 g/mol
LogP1.94
Rot. Bonds6

About 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide

2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide (PubChem CID 62496849) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
PubChem CID62496849
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H18ClN3OS/c1-3-7-17(8-11(18)16-2)10-6-4-5-9(14)12(10)13(15)19/h4-6H,3,7-8H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyYSFXZKJLYSEQGA-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 51.94
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-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
CID 62500932
ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
CID 62496013
2-(2-carbamothioyl-6-methyl-N-propylanilino)-N-methylacetamide
CID 107108068
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761
2-(2-amino-N-propyl-3-sulfamoylanilino)-N-methylacetamide
CID 115992518
2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
CID 80806176
2-(2-carbamoyl-3-chloro-N-ethylanilino)acetic acid
CID 55079550
2-[3-fluoro-2-(1-hydroxyethyl)-N-propylanilino]-N-methylacetamide
CID 54984732
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzenecarboximidamide
CID 62496817
2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 62497693

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide?
The IUPAC name of 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide (CID 62496849) is 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide is CCCN(CC(=O)NC)c1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide?
The InChIKey is YSFXZKJLYSEQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-3-7-17(8-11(18)16-2)10-6-4-5-9(14)12(10)13(15)19/h4-6H,3,7-8H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide?
2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide has a molecular weight of 299.83 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-3-chloro-N-propylanilino)-N-methylacetamide is sourced from PubChem (CID 62496849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).