3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide

C14H22N2S — CID 43367666

IUPAC3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide
SMILESCC(CN(Cc1ccccc1)C(C)C)C(N)=S
InChIInChI=1S/C14H22N2S/c1-11(2)16(9-12(3)14(15)17)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,15,17)
InChIKeyKNMCWBABXVDKSY-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.82
Rot. Bonds6

About 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide

3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide (PubChem CID 43367666) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide
PubChem CID43367666
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide
SMILESCC(CN(Cc1ccccc1)C(C)C)C(N)=S
InChIInChI=1S/C14H22N2S/c1-11(2)16(9-12(3)14(15)17)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,15,17)
InChIKeyKNMCWBABXVDKSY-UHFFFAOYSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(propan-2-yl)amino]-2-methylpropan-1-ol
CID 58405259
(2R)-1-N-benzyl-1-N-propan-2-ylbutane-1,2-diamine
CID 130522033
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2-phenylacetamide
CID 54987956
N-benzyl-N-(2,2-dimethoxyethyl)propan-2-amine
CID 66222971
2-(dibenzylsulfamoyl)propanethioamide
CID 130160660
N'-benzyl-1-cyclopropyl-N'-propan-2-ylethane-1,2-diamine
CID 130758158
bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)
CID 172834720
3-(N-ethylanilino)-2-methylpropanethioamide
CID 43367738
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
2-[(4-iodophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65479432
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide (CID 43367666) is 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide is CC(CN(Cc1ccccc1)C(C)C)C(N)=S.
What is the InChIKey of 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide?
The InChIKey is KNMCWBABXVDKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-11(2)16(9-12(3)14(15)17)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,15,17).
What are the key properties of 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide?
3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide has a molecular weight of 250.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 43367666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).