5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide

C13H18N2S — CID 107929277

IUPAC5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
SMILESCc1ccc(NC2CC(C)C2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2S/c1-8-3-4-12(11(7-8)13(14)16)15-10-5-9(2)6-10/h3-4,7,9-10,15H,5-6H2,1-2H3,(H2,14,16)
InChIKeyPTXHRKRUHNPCHB-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.84
Rot. Bonds3

About 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide

5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide (PubChem CID 107929277) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
PubChem CID107929277
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide
SMILESCc1ccc(NC2CC(C)C2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2S/c1-8-3-4-12(11(7-8)13(14)16)15-10-5-9(2)6-10/h3-4,7,9-10,15H,5-6H2,1-2H3,(H2,14,16)
InChIKeyPTXHRKRUHNPCHB-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

5-methyl-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 107928901
5-methyl-2-(oxan-4-ylamino)benzenecarbothioamide
CID 107928578
5-methyl-2-(oxan-3-ylamino)benzenecarbothioamide
CID 114017096
2-[(2,2-dimethyloxan-4-yl)amino]-5-methylbenzenecarbothioamide
CID 107929208
methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate
CID 80559743
4-[(3,5-dimethylcyclohexyl)amino]-2-methylbenzenecarbothioamide
CID 81277614
2-[(3-methylcyclopentyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 114546656
5-fluoro-2-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 63673517
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 107929541
3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80511571
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide (CID 107929277) is 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide is Cc1ccc(NC2CC(C)C2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide?
The InChIKey is PTXHRKRUHNPCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-8-3-4-12(11(7-8)13(14)16)15-10-5-9(2)6-10/h3-4,7,9-10,15H,5-6H2,1-2H3,(H2,14,16).
What are the key properties of 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide?
5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide 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 5-methyl-2-[(3-methylcyclobutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107929277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).