3-methyl-2-(3-methylbutylamino)benzenecarbothioamide

C13H20N2S — CID 107107719

IUPAC3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCCC(C)C
InChIInChI=1S/C13H20N2S/c1-9(2)7-8-15-12-10(3)5-4-6-11(12)13(14)16/h4-6,9,15H,7-8H2,1-3H3,(H2,14,16)
InChIKeyBFPNDVSCUBAGBW-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.09
Rot. Bonds5

About 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide

3-methyl-2-(3-methylbutylamino)benzenecarbothioamide (PubChem CID 107107719) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
PubChem CID107107719
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCCC(C)C
InChIInChI=1S/C13H20N2S/c1-9(2)7-8-15-12-10(3)5-4-6-11(12)13(14)16/h4-6,9,15H,7-8H2,1-3H3,(H2,14,16)
InChIKeyBFPNDVSCUBAGBW-UHFFFAOYSA-N
XLogP3.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885
2-(2-carbamothioyl-6-methylanilino)-N-(2-methylpropyl)acetamide
CID 107108536
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
CID 107108165
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
CID 107108207
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-(2-carbamothioyl-6-methylanilino)-N,N-diethylpropanamide
CID 107108556
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418030
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide (CID 107107719) is 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide is Cc1cccc(C(N)=S)c1NCCC(C)C.
What is the InChIKey of 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide?
The InChIKey is BFPNDVSCUBAGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9(2)7-8-15-12-10(3)5-4-6-11(12)13(14)16/h4-6,9,15H,7-8H2,1-3H3,(H2,14,16).
What are the key properties of 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide?
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutylamino)benzenecarbothioamide is sourced from PubChem (CID 107107719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).