3-[methyl(pentan-2-yl)amino]benzenecarbothioamide

C13H20N2S — CID 107895714

IUPAC3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
SMILESCCCC(C)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2S/c1-4-6-10(2)15(3)12-8-5-7-11(9-12)13(14)16/h5,7-10H,4,6H2,1-3H3,(H2,14,16)
InChIKeyYZOXCTXQRZGVGN-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.95
Rot. Bonds5

About 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide

3-[methyl(pentan-2-yl)amino]benzenecarbothioamide (PubChem CID 107895714) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
PubChem CID107895714
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
SMILESCCCC(C)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2S/c1-4-6-10(2)15(3)12-8-5-7-11(9-12)13(14)16/h5,7-10H,4,6H2,1-3H3,(H2,14,16)
InChIKeyYZOXCTXQRZGVGN-UHFFFAOYSA-N
XLogP2.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide
CID 43572453
2-(3-carbamothioyl-N-methylanilino)-N-carbamoylpropanamide
CID 62970909
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843
2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969637
2-(3-carbamothioyl-N-methylanilino)-N-(3-methoxypropyl)propanamide
CID 62970203
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
ethyl 2-[(3-carbamothioylphenyl)methyl-methylamino]pentanoate
CID 83039317
1-N,4-dimethyl-1-N-pentan-2-ylbenzene-1,3-diamine
CID 62910764
3-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429310

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide (CID 107895714) is 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide is CCCC(C)N(C)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide?
The InChIKey is YZOXCTXQRZGVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-6-10(2)15(3)12-8-5-7-11(9-12)13(14)16/h5,7-10H,4,6H2,1-3H3,(H2,14,16).
What are the key properties of 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide?
3-[methyl(pentan-2-yl)amino]benzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pentan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107895714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).