4-methyl-N-phenylsulfanylpent-4-en-1-amine

C12H17NS — CID 24752672

IUPAC4-methyl-N-phenylsulfanylpent-4-en-1-amine
SMILESC=C(C)CCCNSc1ccccc1
InChIInChI=1S/C12H17NS/c1-11(2)7-6-10-13-14-12-8-4-3-5-9-12/h3-5,8-9,13H,1,6-7,10H2,2H3
InChIKeyQJYOYFFPYWEBCM-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.64
Rot. Bonds6

About 4-methyl-N-phenylsulfanylpent-4-en-1-amine

4-methyl-N-phenylsulfanylpent-4-en-1-amine (PubChem CID 24752672) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-methyl-N-phenylsulfanylpent-4-en-1-amine.

Molecular Properties

Compound Name4-methyl-N-phenylsulfanylpent-4-en-1-amine
PubChem CID24752672
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-methyl-N-phenylsulfanylpent-4-en-1-amine
SMILESC=C(C)CCCNSc1ccccc1
InChIInChI=1S/C12H17NS/c1-11(2)7-6-10-13-14-12-8-4-3-5-9-12/h3-5,8-9,13H,1,6-7,10H2,2H3
InChIKeyQJYOYFFPYWEBCM-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-phenylsulfanylpropane-1,3-diamine
CID 126639034
N-phenylsulfanylpent-4-en-1-amine
CID 24752671
N-(4-tert-butylphenyl)sulfanyl-3-phenylpropan-1-amine
CID 143221817
N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide
CID 163657424
12-methyltridec-12-enyl(triphenyl)phosphanium
CID 172616044
N-hydroxy-2-[4-[3-(phenylsulfanylamino)propoxy]phenyl]acetamide
CID 144556813
(1-bromo-6-methylhept-6-enyl)benzene
CID 114477375
N-(4-phenylpent-4-enyl)acetamide
CID 10798197
8-methylnon-8-enoxymethylbenzene
CID 10776845
ethyl 2-(phenylsulfanylamino)acetate
CID 10910831
2-(3-methylbut-3-enylamino)-1-phenylethanol
CID 114472041
bis(5-methylhex-5-enoxy)methylbenzene
CID 134837697

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-phenylsulfanylpent-4-en-1-amine?
The IUPAC name of 4-methyl-N-phenylsulfanylpent-4-en-1-amine (CID 24752672) is 4-methyl-N-phenylsulfanylpent-4-en-1-amine.
What is the SMILES notation for 4-methyl-N-phenylsulfanylpent-4-en-1-amine?
The canonical SMILES for 4-methyl-N-phenylsulfanylpent-4-en-1-amine is C=C(C)CCCNSc1ccccc1.
What is the InChIKey of 4-methyl-N-phenylsulfanylpent-4-en-1-amine?
The InChIKey is QJYOYFFPYWEBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-11(2)7-6-10-13-14-12-8-4-3-5-9-12/h3-5,8-9,13H,1,6-7,10H2,2H3.
What are the key properties of 4-methyl-N-phenylsulfanylpent-4-en-1-amine?
4-methyl-N-phenylsulfanylpent-4-en-1-amine has a molecular weight of 207.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenylsulfanylpent-4-en-1-amine is sourced from PubChem (CID 24752672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).