N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine

C12H18N2S2 — CID 115698941

IUPACN-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1cnc(C2CC2)s1
InChIInChI=1S/C12H18N2S2/c1-2-6-15-7-5-13-8-11-9-14-12(16-11)10-3-4-10/h2,9-10,13H,1,3-8H2
InChIKeyUGNOTEURGPJRLK-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.03
Rot. Bonds8

About N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 115698941) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID115698941
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC NameN-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1cnc(C2CC2)s1
InChIInChI=1S/C12H18N2S2/c1-2-6-15-7-5-13-8-11-9-14-12(16-11)10-3-4-10/h2,9-10,13H,1,3-8H2
InChIKeyUGNOTEURGPJRLK-UHFFFAOYSA-N
XLogP3.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine (CID 115698941) is N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1cnc(C2CC2)s1.
What is the InChIKey of N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is UGNOTEURGPJRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-2-6-15-7-5-13-8-11-9-14-12(16-11)10-3-4-10/h2,9-10,13H,1,3-8H2.
What are the key properties of N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 254.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 115698941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).