2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine

C14H21NS — CID 103068224

IUPAC2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)CSCc1ccccc1
InChIInChI=1S/C14H21NS/c1-12(2)15-9-13(3)10-16-11-14-7-5-4-6-8-14/h4-8,12,15H,3,9-11H2,1-2H3
InChIKeyOVBMUCAQRMBPSH-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.47
Rot. Bonds7

About 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine

2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine (PubChem CID 103068224) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
PubChem CID103068224
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)CSCc1ccccc1
InChIInChI=1S/C14H21NS/c1-12(2)15-9-13(3)10-16-11-14-7-5-4-6-8-14/h4-8,12,15H,3,9-11H2,1-2H3
InChIKeyOVBMUCAQRMBPSH-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(phenylmethoxymethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103074338
3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
CID 113415799
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
2-benzylsulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252384
4-[2-[(propan-2-ylamino)methyl]prop-2-enyl]-1,4-benzoxazin-3-one
CID 103071657
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 132653824
2-benzylsulfanyl-N-(2-propan-2-yloxyphenyl)acetamide
CID 39000097
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 100561434
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine (CID 103068224) is 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine is C=C(CNC(C)C)CSCc1ccccc1.
What is the InChIKey of 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is OVBMUCAQRMBPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-12(2)15-9-13(3)10-16-11-14-7-5-4-6-8-14/h4-8,12,15H,3,9-11H2,1-2H3.
What are the key properties of 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 235.40 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 103068224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).