2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide

C16H26N2S — CID 11821958

IUPAC2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide
SMILESCC(C)C(NCc1ccccc1)C(=S)NC(C)(C)C
InChIInChI=1S/C16H26N2S/c1-12(2)14(15(19)18-16(3,4)5)17-11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3,(H,18,19)
InChIKeyOJUQRCHMMLNGDK-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.52
Rot. Bonds5

About 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide

2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide (PubChem CID 11821958) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide.

Molecular Properties

Compound Name2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide
PubChem CID11821958
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide
SMILESCC(C)C(NCc1ccccc1)C(=S)NC(C)(C)C
InChIInChI=1S/C16H26N2S/c1-12(2)14(15(19)18-16(3,4)5)17-11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3,(H,18,19)
InChIKeyOJUQRCHMMLNGDK-UHFFFAOYSA-N
XLogP3.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide 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

(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
2-(benzylamino)-3,3-dimethylbutan-1-ol
CID 54563298
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
N-benzyl-2,2-dimethylpentan-3-amine
CID 11206526
N-benzyl-3,3-difluorobutan-2-amine
CID 130723597
[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
CID 130623996
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
benzyl N-[1-[[4-(benzylamino)-5-[[(2R)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21146241
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
N-benzyl-2-deuterio-3-methylbutan-2-amine
CID 155272409
2-(benzylamino)-3,3-dimethylbutanenitrile
CID 10679630

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide?
The IUPAC name of 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide (CID 11821958) is 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide.
What is the SMILES notation for 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide?
The canonical SMILES for 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide is CC(C)C(NCc1ccccc1)C(=S)NC(C)(C)C.
What is the InChIKey of 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide?
The InChIKey is OJUQRCHMMLNGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-12(2)14(15(19)18-16(3,4)5)17-11-13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3,(H,18,19).
What are the key properties of 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide?
2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide has a molecular weight of 278.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide is sourced from PubChem (CID 11821958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).