3-(4-chloro-2-methylanilino)butanethioamide

C11H15ClN2S — CID 82085018

IUPAC3-(4-chloro-2-methylanilino)butanethioamide
SMILESCc1cc(Cl)ccc1NC(C)CC(N)=S
InChIInChI=1S/C11H15ClN2S/c1-7-5-9(12)3-4-10(7)14-8(2)6-11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15)
InChIKeyZXGYCYPJDNIHET-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.13
Rot. Bonds4

About 3-(4-chloro-2-methylanilino)butanethioamide

3-(4-chloro-2-methylanilino)butanethioamide (PubChem CID 82085018) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 3-(4-chloro-2-methylanilino)butanethioamide.

Molecular Properties

Compound Name3-(4-chloro-2-methylanilino)butanethioamide
PubChem CID82085018
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name3-(4-chloro-2-methylanilino)butanethioamide
SMILESCc1cc(Cl)ccc1NC(C)CC(N)=S
InChIInChI=1S/C11H15ClN2S/c1-7-5-9(12)3-4-10(7)14-8(2)6-11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15)
InChIKeyZXGYCYPJDNIHET-UHFFFAOYSA-N
XLogP3.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.13
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

4-(4-chloro-2-methylanilino)pentan-1-ol
CID 115976044
methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871
3-(3-chloro-4-fluoroanilino)butanethioamide
CID 82086360
3-(2,6-dimethylanilino)butanethioamide
CID 82080364
3-(2,4,6-trimethylanilino)butanethioamide
CID 82083745
4-chloro-N-(2,6-dimethylheptan-4-yl)-2-methylaniline
CID 28553794
4-chloro-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 43104795
3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide
CID 77030728
3-(4-fluoro-2-methylanilino)butanamide
CID 115925836
4-chloro-2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 43101529
5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide
CID 63010770
3-(5-chloro-2-methylanilino)propanethioamide
CID 82081464

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylanilino)butanethioamide?
The IUPAC name of 3-(4-chloro-2-methylanilino)butanethioamide (CID 82085018) is 3-(4-chloro-2-methylanilino)butanethioamide.
What is the SMILES notation for 3-(4-chloro-2-methylanilino)butanethioamide?
The canonical SMILES for 3-(4-chloro-2-methylanilino)butanethioamide is Cc1cc(Cl)ccc1NC(C)CC(N)=S.
What is the InChIKey of 3-(4-chloro-2-methylanilino)butanethioamide?
The InChIKey is ZXGYCYPJDNIHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-7-5-9(12)3-4-10(7)14-8(2)6-11(13)15/h3-5,8,14H,6H2,1-2H3,(H2,13,15).
What are the key properties of 3-(4-chloro-2-methylanilino)butanethioamide?
3-(4-chloro-2-methylanilino)butanethioamide has a molecular weight of 242.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylanilino)butanethioamide is sourced from PubChem (CID 82085018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).