2-[bis(2-methylpropyl)amino]benzenecarbothioamide

C15H24N2S — CID 61378298

IUPAC2-[bis(2-methylpropyl)amino]benzenecarbothioamide
SMILESCC(C)CN(CC(C)C)c1ccccc1C(N)=S
InChIInChI=1S/C15H24N2S/c1-11(2)9-17(10-12(3)4)14-8-6-5-7-13(14)15(16)18/h5-8,11-12H,9-10H2,1-4H3,(H2,16,18)
InChIKeyXHSHJKGGAGXXKU-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.44
Rot. Bonds6

About 2-[bis(2-methylpropyl)amino]benzenecarbothioamide

2-[bis(2-methylpropyl)amino]benzenecarbothioamide (PubChem CID 61378298) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]benzenecarbothioamide
PubChem CID61378298
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-[bis(2-methylpropyl)amino]benzenecarbothioamide
SMILESCC(C)CN(CC(C)C)c1ccccc1C(N)=S
InChIInChI=1S/C15H24N2S/c1-11(2)9-17(10-12(3)4)14-8-6-5-7-13(14)15(16)18/h5-8,11-12H,9-10H2,1-4H3,(H2,16,18)
InChIKeyXHSHJKGGAGXXKU-UHFFFAOYSA-N
XLogP3.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bis(2-methylpropyl)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

2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 61437567
2-[ethyl(2-methylpropyl)amino]pyridine-3-carbothioamide
CID 43273948
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarbothioamide
CID 79379095
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
2-[bis(2-ethoxyethyl)amino]benzenecarbothioamide
CID 82966083
[2-[bis(2-methylpropyl)amino]phenyl]methanol
CID 61378074
3-[ethyl(2-methylpropyl)amino]-2-methylbenzamide
CID 154376179
2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 114288382
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
N-(2-carbamothioylphenyl)-N,3-dimethylpentanamide
CID 114874838
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 55005297
2-[methyl(2-methylpropyl)amino]pyridine-3-carbothioamide
CID 43272299

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 2-[bis(2-methylpropyl)amino]benzenecarbothioamide (CID 61378298) is 2-[bis(2-methylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]benzenecarbothioamide is CC(C)CN(CC(C)C)c1ccccc1C(N)=S.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]benzenecarbothioamide?
The InChIKey is XHSHJKGGAGXXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-11(2)9-17(10-12(3)4)14-8-6-5-7-13(14)15(16)18/h5-8,11-12H,9-10H2,1-4H3,(H2,16,18).
What are the key properties of 2-[bis(2-methylpropyl)amino]benzenecarbothioamide?
2-[bis(2-methylpropyl)amino]benzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 61378298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).