2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide

C12H16ClN3OS — CID 63092484

IUPAC2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H16ClN3OS/c1-3-15-11(17)7-16(2)10-6-8(13)4-5-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyXTMSTWMHAKYEGV-UHFFFAOYSA-N
MW285.80 g/mol
LogP1.55
Rot. Bonds5

About 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide

2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide (PubChem CID 63092484) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
PubChem CID63092484
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(C)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H16ClN3OS/c1-3-15-11(17)7-16(2)10-6-8(13)4-5-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyXTMSTWMHAKYEGV-UHFFFAOYSA-N
XLogP1.55
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 51.55
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-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide
CID 113295860
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527
2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide
CID 55181567
2-amino-4-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61115646
2-[(2-amino-5-chlorophenyl)methyl-methylamino]-N-ethylacetamide
CID 79582319
2-[2-(aminomethyl)-5-chloro-N-methylanilino]-N-propylacetamide
CID 55180596
2-(2-amino-5-chloro-4-fluoro-N-methylanilino)-N-ethylacetamide
CID 114088970
2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide
CID 114849464
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
2-(2-amino-5-chloro-N-methylanilino)-N-(cyanomethyl)acetamide
CID 107466058
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
CID 113269585
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide?
The IUPAC name of 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide (CID 63092484) is 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide.
What is the SMILES notation for 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide?
The canonical SMILES for 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide is CCNC(=O)CN(C)c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide?
The InChIKey is XTMSTWMHAKYEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-3-15-11(17)7-16(2)10-6-8(13)4-5-9(10)12(14)18/h4-6H,3,7H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide?
2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide has a molecular weight of 285.80 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide is sourced from PubChem (CID 63092484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).