3-(2-chloroanilino)-2-methylpropanethioamide

C10H13ClN2S — CID 82081467

IUPAC3-(2-chloroanilino)-2-methylpropanethioamide
SMILESCC(CNc1ccccc1Cl)C(N)=S
InChIInChI=1S/C10H13ClN2S/c1-7(10(12)14)6-13-9-5-3-2-4-8(9)11/h2-5,7,13H,6H2,1H3,(H2,12,14)
InChIKeySECQXGNOWMOJEA-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.67
Rot. Bonds4

About 3-(2-chloroanilino)-2-methylpropanethioamide

3-(2-chloroanilino)-2-methylpropanethioamide (PubChem CID 82081467) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is 3-(2-chloroanilino)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(2-chloroanilino)-2-methylpropanethioamide
PubChem CID82081467
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name3-(2-chloroanilino)-2-methylpropanethioamide
SMILESCC(CNc1ccccc1Cl)C(N)=S
InChIInChI=1S/C10H13ClN2S/c1-7(10(12)14)6-13-9-5-3-2-4-8(9)11/h2-5,7,13H,6H2,1H3,(H2,12,14)
InChIKeySECQXGNOWMOJEA-UHFFFAOYSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoanilino)-2-methylpropanethioamide
CID 82093456
3-anilino-2-methylpropanethioamide
CID 82075999
3-(5-chloro-2-methylanilino)-2-methylpropanethioamide
CID 82085013
2-amino-3-(2-chloroanilino)propan-1-ol
CID 67271786
2-chloro-N-(2-ethylbutyl)aniline
CID 29278221
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
CID 82086359
1-(2-chloroanilino)-3-fluoropropan-2-ol
CID 130859302
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2-chlorophenyl)urea
CID 61124006
1-(2-chloroanilino)-3-methoxypropan-2-ol
CID 63929228
2-[(2-chlorophenyl)sulfonylamino]propanethioamide
CID 61124636
3-[(2-chlorophenyl)methoxy]-2-methylpropanethioamide
CID 43368486
2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide
CID 114795498

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-2-methylpropanethioamide?
The IUPAC name of 3-(2-chloroanilino)-2-methylpropanethioamide (CID 82081467) is 3-(2-chloroanilino)-2-methylpropanethioamide.
What is the SMILES notation for 3-(2-chloroanilino)-2-methylpropanethioamide?
The canonical SMILES for 3-(2-chloroanilino)-2-methylpropanethioamide is CC(CNc1ccccc1Cl)C(N)=S.
What is the InChIKey of 3-(2-chloroanilino)-2-methylpropanethioamide?
The InChIKey is SECQXGNOWMOJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-7(10(12)14)6-13-9-5-3-2-4-8(9)11/h2-5,7,13H,6H2,1H3,(H2,12,14).
What are the key properties of 3-(2-chloroanilino)-2-methylpropanethioamide?
3-(2-chloroanilino)-2-methylpropanethioamide has a molecular weight of 228.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-2-methylpropanethioamide is sourced from PubChem (CID 82081467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).