N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine

C14H19NS — CID 166773643

IUPACN-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine
SMILESC=Cc1ccc(C(=C)C(C)C)cc1SNC
InChIInChI=1S/C14H19NS/c1-6-12-7-8-13(11(4)10(2)3)9-14(12)16-15-5/h6-10,15H,1,4H2,2-3,5H3
InChIKeyOHWIOPHNDKFISV-UHFFFAOYSA-N
MW233.38 g/mol
LogP4.23
Rot. Bonds5

About N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine

N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine (PubChem CID 166773643) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine
PubChem CID166773643
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC NameN-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine
SMILESC=Cc1ccc(C(=C)C(C)C)cc1SNC
InChIInChI=1S/C14H19NS/c1-6-12-7-8-13(11(4)10(2)3)9-14(12)16-15-5/h6-10,15H,1,4H2,2-3,5H3
InChIKeyOHWIOPHNDKFISV-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine?
The IUPAC name of N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine (CID 166773643) is N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine.
What is the SMILES notation for N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine?
The canonical SMILES for N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine is C=Cc1ccc(C(=C)C(C)C)cc1SNC.
What is the InChIKey of N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine?
The InChIKey is OHWIOPHNDKFISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-6-12-7-8-13(11(4)10(2)3)9-14(12)16-15-5/h6-10,15H,1,4H2,2-3,5H3.
What are the key properties of N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine?
N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine has a molecular weight of 233.38 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethenyl-5-(3-methylbut-1-en-2-yl)phenyl]sulfanylmethanamine is sourced from PubChem (CID 166773643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).