2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide

C13H20N2S — CID 107928610

IUPAC2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(NCC(C)(C)C)c(C(N)=S)c1
InChIInChI=1S/C13H20N2S/c1-9-5-6-11(10(7-9)12(14)16)15-8-13(2,3)4/h5-7,15H,8H2,1-4H3,(H2,14,16)
InChIKeyKJAXLNWSAWUASO-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.09
Rot. Bonds3

About 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide

2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide (PubChem CID 107928610) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
PubChem CID107928610
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
SMILESCc1ccc(NCC(C)(C)C)c(C(N)=S)c1
InChIInChI=1S/C13H20N2S/c1-9-5-6-11(10(7-9)12(14)16)15-8-13(2,3)4/h5-7,15H,8H2,1-4H3,(H2,14,16)
InChIKeyKJAXLNWSAWUASO-UHFFFAOYSA-N
XLogP3.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.09
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

5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
5-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107929104
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886
2-(3-ethylsulfanylpropylamino)-5-methylbenzenecarbothioamide
CID 114248077
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide (CID 107928610) is 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide is Cc1ccc(NCC(C)(C)C)c(C(N)=S)c1.
What is the InChIKey of 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide?
The InChIKey is KJAXLNWSAWUASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9-5-6-11(10(7-9)12(14)16)15-8-13(2,3)4/h5-7,15H,8H2,1-4H3,(H2,14,16).
What are the key properties of 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide?
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).