2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide

C13H18N2S — CID 62301266

IUPAC2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CC2(C)C)c1
InChIInChI=1S/C13H18N2S/c1-8-4-5-9(12(14)16)10(6-8)15-11-7-13(11,2)3/h4-6,11,15H,7H2,1-3H3,(H2,14,16)
InChIKeyQZNHFMSCUOALPZ-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.84
Rot. Bonds3

About 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide

2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide (PubChem CID 62301266) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide
PubChem CID62301266
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NC2CC2(C)C)c1
InChIInChI=1S/C13H18N2S/c1-8-4-5-9(12(14)16)10(6-8)15-11-7-13(11,2)3/h4-6,11,15H,7H2,1-3H3,(H2,14,16)
InChIKeyQZNHFMSCUOALPZ-UHFFFAOYSA-N
XLogP2.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.84
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

4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 62307855
2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide
CID 55224049
4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]benzenecarbothioamide
CID 64669623
2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzonitrile
CID 62308325
4-(2-carbamoyl-5-methylanilino)-3-methyloxolane-3-carboxylic acid
CID 66250103
2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
CID 62303796
4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 62845288
2-amino-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 62510402
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
4-methyl-2-(3-methylpentan-2-ylamino)benzenecarbothioamide
CID 62302433
2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
CID 107929208

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide (CID 62301266) is 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide is Cc1ccc(C(N)=S)c(NC2CC2(C)C)c1.
What is the InChIKey of 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide?
The InChIKey is QZNHFMSCUOALPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-8-4-5-9(12(14)16)10(6-8)15-11-7-13(11,2)3/h4-6,11,15H,7H2,1-3H3,(H2,14,16).
What are the key properties of 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide?
2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclopropyl)amino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 62301266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).