3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine

C17H21N3S2 — CID 23876238

IUPAC3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccs2)n1N=C1CCCC(C)C1
InChIInChI=1S/C17H21N3S2/c1-3-9-18-17-20(19-14-7-4-6-13(2)11-14)15(12-22-17)16-8-5-10-21-16/h3,5,8,10,12-13H,1,4,6-7,9,11H2,2H3/b18-17-,19-14?
InChIKeyYVNTXXSAEMOIBC-ULKOBTSCSA-N
MW331.51 g/mol
LogP4.78
Rot. Bonds4

About 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine

3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 23876238) has the molecular formula C17H21N3S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID23876238
Molecular FormulaC17H21N3S2
Molecular Weight331.51 g/mol
Exact Mass331.12
IUPAC Name3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2cccs2)n1N=C1CCCC(C)C1
InChIInChI=1S/C17H21N3S2/c1-3-9-18-17-20(19-14-7-4-6-13(2)11-14)15(12-22-17)16-8-5-10-21-16/h3,5,8,10,12-13H,1,4,6-7,9,11H2,2H3/b18-17-,19-14?
InChIKeyYVNTXXSAEMOIBC-ULKOBTSCSA-N
XLogP4.78
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 23876238) is 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2cccs2)n1N=C1CCCC(C)C1.
What is the InChIKey of 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is YVNTXXSAEMOIBC-ULKOBTSCSA-N. The full InChI is InChI=1S/C17H21N3S2/c1-3-9-18-17-20(19-14-7-4-6-13(2)11-14)15(12-22-17)16-8-5-10-21-16/h3,5,8,10,12-13H,1,4,6-7,9,11H2,2H3/b18-17-,19-14?.
What are the key properties of 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 331.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylcyclohexylidene)amino]-N-prop-2-enyl-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23876238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).