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

C12H16N2S — CID 107928901

IUPAC5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
SMILESCc1ccc(NC2CC2C)c(C(N)=S)c1
InChIInChI=1S/C12H16N2S/c1-7-3-4-10(9(5-7)12(13)15)14-11-6-8(11)2/h3-5,8,11,14H,6H2,1-2H3,(H2,13,15)
InChIKeyVEYFEMIUZSPERG-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.45
Rot. Bonds3

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

5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide (PubChem CID 107928901) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
PubChem CID107928901
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
SMILESCc1ccc(NC2CC2C)c(C(N)=S)c1
InChIInChI=1S/C12H16N2S/c1-7-3-4-10(9(5-7)12(13)15)14-11-6-8(11)2/h3-5,8,11,14H,6H2,1-2H3,(H2,13,15)
InChIKeyVEYFEMIUZSPERG-UHFFFAOYSA-N
XLogP2.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.45
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-[(3-methylcyclobutyl)amino]benzenecarbothioamide
CID 107929277
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701
2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 62409950
5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578
4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 62307855
2-methyl-4-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 81276367
5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide
CID 114017096
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
CID 107929208
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313
2-[(4-ethylcyclohexyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928838

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide (CID 107928901) is 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide is Cc1ccc(NC2CC2C)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
The InChIKey is VEYFEMIUZSPERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-7-3-4-10(9(5-7)12(13)15)14-11-6-8(11)2/h3-5,8,11,14H,6H2,1-2H3,(H2,13,15).
What are the key properties of 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide?
5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107928901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).