2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide

C13H18ClN3OS — CID 55181567

IUPAC2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H18ClN3OS/c1-4-17(8-12(18)16(2)3)11-7-9(14)5-6-10(11)13(15)19/h5-7H,4,8H2,1-3H3,(H2,15,19)
InChIKeyCMEYTJNNSRCEBK-UHFFFAOYSA-N
MW299.83 g/mol
LogP1.89
Rot. Bonds5

About 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide

2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide (PubChem CID 55181567) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide
PubChem CID55181567
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide
SMILESCCN(CC(=O)N(C)C)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H18ClN3OS/c1-4-17(8-12(18)16(2)3)11-7-9(14)5-6-10(11)13(15)19/h5-7H,4,8H2,1-3H3,(H2,15,19)
InChIKeyCMEYTJNNSRCEBK-UHFFFAOYSA-N
XLogP1.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79470232
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
CID 63092484
2-(2-carbamothioyl-5-methoxy-N-propylanilino)-N,N-dimethylacetamide
CID 81298153
2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
CID 62948300
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 114845016
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 61448927
2-[2-(aminomethyl)-5-chloro-N-propylanilino]-N,N-dimethylacetamide
CID 63081456
2-(2-carbamothioyl-4-chloroanilino)-N,N-dimethylacetamide
CID 62493002
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527
2-(2-amino-5-chloro-N-methylanilino)-N,N-dimethylacetamide
CID 115468609

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide (CID 55181567) is 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide is CCN(CC(=O)N(C)C)c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide?
The InChIKey is CMEYTJNNSRCEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-4-17(8-12(18)16(2)3)11-7-9(14)5-6-10(11)13(15)19/h5-7H,4,8H2,1-3H3,(H2,15,19).
What are the key properties of 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide?
2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide has a molecular weight of 299.83 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 55181567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).