5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide

C13H20N2S2 — CID 107929284

IUPAC5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide
SMILESCSCCC(C)Nc1ccc(C)cc1C(N)=S
InChIInChI=1S/C13H20N2S2/c1-9-4-5-12(11(8-9)13(14)16)15-10(2)6-7-17-3/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,16)
InChIKeyGDTAZTOABGSTAC-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.18
Rot. Bonds6

About 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide

5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide (PubChem CID 107929284) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide
PubChem CID107929284
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide
SMILESCSCCC(C)Nc1ccc(C)cc1C(N)=S
InChIInChI=1S/C13H20N2S2/c1-9-4-5-12(11(8-9)13(14)16)15-10(2)6-7-17-3/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,16)
InChIKeyGDTAZTOABGSTAC-UHFFFAOYSA-N
XLogP3.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.18
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

5-methyl-2-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 107929010
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
2-(2-carbamothioyl-4-methylanilino)-N-ethylpropanamide
CID 107928693
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide
CID 114017041
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(2-carbamothioyl-4-methylanilino)-N-(2-methoxyethyl)propanamide
CID 107929244
5-methyl-2-(1-thiophen-2-ylpropylamino)benzenecarbothioamide
CID 107928719
2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
CID 114248077

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide (CID 107929284) is 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide is CSCCC(C)Nc1ccc(C)cc1C(N)=S.
What is the InChIKey of 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide?
The InChIKey is GDTAZTOABGSTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-9-4-5-12(11(8-9)13(14)16)15-10(2)6-7-17-3/h4-5,8,10,15H,6-7H2,1-3H3,(H2,14,16).
What are the key properties of 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide?
5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide has a molecular weight of 268.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107929284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).