3-(5-chloro-2-methylanilino)propanethioamide

C10H13ClN2S — CID 82081464

IUPAC3-(5-chloro-2-methylanilino)propanethioamide
SMILESCc1ccc(Cl)cc1NCCC(N)=S
InChIInChI=1S/C10H13ClN2S/c1-7-2-3-8(11)6-9(7)13-5-4-10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14)
InChIKeyITLXCRCWXSLMDT-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.74
Rot. Bonds4

About 3-(5-chloro-2-methylanilino)propanethioamide

3-(5-chloro-2-methylanilino)propanethioamide (PubChem CID 82081464) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)propanethioamide.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)propanethioamide
PubChem CID82081464
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name3-(5-chloro-2-methylanilino)propanethioamide
SMILESCc1ccc(Cl)cc1NCCC(N)=S
InChIInChI=1S/C10H13ClN2S/c1-7-2-3-8(11)6-9(7)13-5-4-10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14)
InChIKeyITLXCRCWXSLMDT-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-(5-chloro-2-methylanilino)-2-methylpropanethioamide
CID 82085013
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
3-(5-chloro-2-methylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 109035268
4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062230
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
4-[(5-chloro-2-methylanilino)methyl]-2,6-dimethylphenol
CID 28932187
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305
N-(5-chloro-2-methylphenyl)-N'-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 54809835
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methylaniline
CID 29273451
3-(5-chloro-2-methylanilino)-N-pentylpropanamide
CID 109032149
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)propanethioamide?
The IUPAC name of 3-(5-chloro-2-methylanilino)propanethioamide (CID 82081464) is 3-(5-chloro-2-methylanilino)propanethioamide.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)propanethioamide?
The canonical SMILES for 3-(5-chloro-2-methylanilino)propanethioamide is Cc1ccc(Cl)cc1NCCC(N)=S.
What is the InChIKey of 3-(5-chloro-2-methylanilino)propanethioamide?
The InChIKey is ITLXCRCWXSLMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-7-2-3-8(11)6-9(7)13-5-4-10(12)14/h2-3,6,13H,4-5H2,1H3,(H2,12,14).
What are the key properties of 3-(5-chloro-2-methylanilino)propanethioamide?
3-(5-chloro-2-methylanilino)propanethioamide has a molecular weight of 228.75 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)propanethioamide is sourced from PubChem (CID 82081464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).