2-(3-chloro-2-methylanilino)benzenecarbothioamide

C14H13ClN2S — CID 29053926

IUPAC2-(3-chloro-2-methylanilino)benzenecarbothioamide
SMILESCc1c(Cl)cccc1Nc1ccccc1C(N)=S
InChIInChI=1S/C14H13ClN2S/c1-9-11(15)6-4-8-12(9)17-13-7-3-2-5-10(13)14(16)18/h2-8,17H,1H3,(H2,16,18)
InChIKeyGTGMKMHWOHOVGP-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.03
Rot. Bonds3

About 2-(3-chloro-2-methylanilino)benzenecarbothioamide

2-(3-chloro-2-methylanilino)benzenecarbothioamide (PubChem CID 29053926) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)benzenecarbothioamide
PubChem CID29053926
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-(3-chloro-2-methylanilino)benzenecarbothioamide
SMILESCc1c(Cl)cccc1Nc1ccccc1C(N)=S
InChIInChI=1S/C14H13ClN2S/c1-9-11(15)6-4-8-12(9)17-13-7-3-2-5-10(13)14(16)18/h2-8,17H,1H3,(H2,16,18)
InChIKeyGTGMKMHWOHOVGP-UHFFFAOYSA-N
XLogP4.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.03
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

2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
CID 107107691
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
copper bis(2-(3-chloro-2-methylanilino)benzoate)
CID 132532819
bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate
CID 140564358
2-chlorobenzenecarbothioamide
CID 139147259
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
3,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)benzoate
CID 134498061
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 83078436
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)benzenecarbothioamide (CID 29053926) is 2-(3-chloro-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)benzenecarbothioamide is Cc1c(Cl)cccc1Nc1ccccc1C(N)=S.
What is the InChIKey of 2-(3-chloro-2-methylanilino)benzenecarbothioamide?
The InChIKey is GTGMKMHWOHOVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-9-11(15)6-4-8-12(9)17-13-7-3-2-5-10(13)14(16)18/h2-8,17H,1H3,(H2,16,18).
What are the key properties of 2-(3-chloro-2-methylanilino)benzenecarbothioamide?
2-(3-chloro-2-methylanilino)benzenecarbothioamide has a molecular weight of 276.79 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 29053926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).