N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine

C14H19NS — CID 103068007

IUPACN-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)CSc1ccc(C)cc1
InChIInChI=1S/C14H19NS/c1-11-3-7-14(8-4-11)16-10-12(2)9-15-13-5-6-13/h3-4,7-8,13,15H,2,5-6,9-10H2,1H3
InChIKeyRQJSBEFZKDLHCZ-UHFFFAOYSA-N
MW233.38 g/mol
LogP3.40
Rot. Bonds6

About N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine

N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine (PubChem CID 103068007) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine
PubChem CID103068007
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC NameN-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine
SMILESC=C(CNC1CC1)CSc1ccc(C)cc1
InChIInChI=1S/C14H19NS/c1-11-3-7-14(8-4-11)16-10-12(2)9-15-13-5-6-13/h3-4,7-8,13,15H,2,5-6,9-10H2,1H3
InChIKeyRQJSBEFZKDLHCZ-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.40
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

N-[2-(thiophen-2-ylsulfanylmethyl)prop-2-enyl]cyclopropanamine
CID 103068085
N-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]prop-2-enyl]cyclopropanamine
CID 103068689
N-[2-[(5-chloro-2-pyridinyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine
CID 103068619
3-(4-methylphenyl)sulfanylprop-1-en-2-amine
CID 143815010
N-[2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)prop-2-enyl]cyclopropanamine
CID 103068311
N-cyclohexyl-2-(4-methylphenyl)sulfanylacetamide
CID 846420
4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one
CID 66064775
N-[2-[(4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066708
2-(cyclopropylamino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 54861999
2-(cyclopropylamino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 60671799
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
2-[(4-methylcyclohexyl)amino]-N-(4-methylphenyl)acetamide
CID 28579743

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine?
The IUPAC name of N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine (CID 103068007) is N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine?
The canonical SMILES for N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine is C=C(CNC1CC1)CSc1ccc(C)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine?
The InChIKey is RQJSBEFZKDLHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-11-3-7-14(8-4-11)16-10-12(2)9-15-13-5-6-13/h3-4,7-8,13,15H,2,5-6,9-10H2,1H3.
What are the key properties of N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine?
N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine has a molecular weight of 233.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)sulfanylmethyl]prop-2-enyl]cyclopropanamine is sourced from PubChem (CID 103068007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).