2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile

C19H21N5OS — CID 145461567

IUPAC2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile
SMILESC#N.CC(C=O)C(/N=C(\N)N(C)C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C18H20N4OS.CHN/c1-12(10-23)17(21-18(20)22(2)3)16-8-15(11-24-16)14-6-4-5-13(7-14)9-19;1-2/h4-8,10-12,17H,1-3H3,(H2,20,21);1H
InChIKeyCSQCSURNLCJAIV-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.18
Rot. Bonds5

About 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile

2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile (PubChem CID 145461567) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile.

Molecular Properties

Compound Name2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile
PubChem CID145461567
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile
SMILESC#N.CC(C=O)C(/N=C(\N)N(C)C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C18H20N4OS.CHN/c1-12(10-23)17(21-18(20)22(2)3)16-8-15(11-24-16)14-6-4-5-13(7-14)9-19;1-2/h4-8,10-12,17H,1-3H3,(H2,20,21);1H
InChIKeyCSQCSURNLCJAIV-UHFFFAOYSA-N
XLogP3.18
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine
CID 145462326
3-[5-[4-(cycloheptylamino)-1-[1-(dimethylamino)ethenylamino]-2-formylbutyl]thiophen-3-yl]benzonitrile
CID 145461164
N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide
CID 145461270
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide
CID 145460133
3-[5-[(2S)-4,6-dimethyl-3-oxo-2-phenylhept-6-en-2-yl]thiophen-3-yl]benzonitrile
CID 145460437
N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane
CID 145460563
2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine
CID 123649753
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
3-(3-cyanophenoxy)-2-methylpropanamide
CID 43312194
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile?
The IUPAC name of 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile (CID 145461567) is 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile.
What is the SMILES notation for 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile?
The canonical SMILES for 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile is C#N.CC(C=O)C(/N=C(\N)N(C)C)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile?
The InChIKey is CSQCSURNLCJAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS.CHN/c1-12(10-23)17(21-18(20)22(2)3)16-8-15(11-24-16)14-6-4-5-13(7-14)9-19;1-2/h4-8,10-12,17H,1-3H3,(H2,20,21);1H.
What are the key properties of 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile?
2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile has a molecular weight of 367.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile is sourced from PubChem (CID 145461567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).