[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate

C13H14N2O2S — CID 154722815

IUPAC[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
SMILESCOc1ccc(C(=O)/C(=C/N(C)C)SC#N)cc1
InChIInChI=1S/C13H14N2O2S/c1-15(2)8-12(18-9-14)13(16)10-4-6-11(17-3)7-5-10/h4-8H,1-3H3/b12-8-
InChIKeyPNUHXRWLVWBFNC-WQLSENKSSA-N
MW262.33 g/mol
LogP2.50
Rot. Bonds5

About [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate

[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate (PubChem CID 154722815) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate.

Molecular Properties

Compound Name[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
PubChem CID154722815
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
SMILESCOc1ccc(C(=O)/C(=C/N(C)C)SC#N)cc1
InChIInChI=1S/C13H14N2O2S/c1-15(2)8-12(18-9-14)13(16)10-4-6-11(17-3)7-5-10/h4-8H,1-3H3/b12-8-
InChIKeyPNUHXRWLVWBFNC-WQLSENKSSA-N
XLogP2.50
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(dimethylamino)-2-fluoro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70037826
(E)-3-(dimethylamino)-2-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 15729872
[(Z)-1-(dimethylamino)-3-oxo-3-thiophen-2-ylprop-1-en-2-yl] thiocyanate
CID 154723206
(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
CID 13091149
2-(4-methoxyphenyl)-N,N-dimethyl-2-oxoethanethioamide
CID 15272504
(Z)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-(3-methoxyphenyl)sulfanylprop-2-en-1-one
CID 139219575
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
4-methoxy-N'-(4-methoxybenzoyl)-N,N'-dimethylbenzohydrazide
CID 14949074
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834
1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one
CID 101128425

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate?
The IUPAC name of [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate (CID 154722815) is [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate.
What is the SMILES notation for [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate?
The canonical SMILES for [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate is COc1ccc(C(=O)/C(=C/N(C)C)SC#N)cc1.
What is the InChIKey of [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate?
The InChIKey is PNUHXRWLVWBFNC-WQLSENKSSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-15(2)8-12(18-9-14)13(16)10-4-6-11(17-3)7-5-10/h4-8H,1-3H3/b12-8-.
What are the key properties of [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate?
[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate has a molecular weight of 262.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate is sourced from PubChem (CID 154722815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).