5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide

C13H20N2S2 — CID 107929285

IUPAC5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
SMILESCSC(C)(C)CNc1ccc(C)cc1C(N)=S
InChIInChI=1S/C13H20N2S2/c1-9-5-6-11(10(7-9)12(14)16)15-8-13(2,3)17-4/h5-7,15H,8H2,1-4H3,(H2,14,16)
InChIKeyNBPKIKOYHJLHBJ-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.18
Rot. Bonds5

About 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide

5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide (PubChem CID 107929285) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
PubChem CID107929285
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
SMILESCSC(C)(C)CNc1ccc(C)cc1C(N)=S
InChIInChI=1S/C13H20N2S2/c1-9-5-6-11(10(7-9)12(14)16)15-8-13(2,3)17-4/h5-7,15H,8H2,1-4H3,(H2,14,16)
InChIKeyNBPKIKOYHJLHBJ-UHFFFAOYSA-N
XLogP3.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107929104
2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
CID 114248077
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide (CID 107929285) is 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide is CSC(C)(C)CNc1ccc(C)cc1C(N)=S.
What is the InChIKey of 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide?
The InChIKey is NBPKIKOYHJLHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-9-5-6-11(10(7-9)12(14)16)15-8-13(2,3)17-4/h5-7,15H,8H2,1-4H3,(H2,14,16).
What are the key properties of 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide?
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide has a molecular weight of 268.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107929285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).