N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide

C18H20N4OS — CID 145461270

IUPACN-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide
SMILESCCC(/N=C(\N)N(C)C=O)c1cc(-c2cccc(C#N)c2)c(C)s1
InChIInChI=1S/C18H20N4OS/c1-4-16(21-18(20)22(3)11-23)17-9-15(12(2)24-17)14-7-5-6-13(8-14)10-19/h5-9,11,16H,4H2,1-3H3,(H2,20,21)
InChIKeyUKBWRNLMTSKEFW-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.45
Rot. Bonds5

About N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide

N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide (PubChem CID 145461270) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide.

Molecular Properties

Compound NameN-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide
PubChem CID145461270
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC NameN-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide
SMILESCCC(/N=C(\N)N(C)C=O)c1cc(-c2cccc(C#N)c2)c(C)s1
InChIInChI=1S/C18H20N4OS/c1-4-16(21-18(20)22(3)11-23)17-9-15(12(2)24-17)14-7-5-6-13(8-14)10-19/h5-9,11,16H,4H2,1-3H3,(H2,20,21)
InChIKeyUKBWRNLMTSKEFW-UHFFFAOYSA-N
XLogP3.45
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide 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

3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide
CID 145460133
2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile
CID 145461567
3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile
CID 59388009
N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane
CID 145460563
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
CID 54912076
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-formyl-5-pyridin-3-ylpentyl]-1,1-dimethylguanidine
CID 145462326
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-[2-amino-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 162688295
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine
CID 77058539

Frequently Asked Questions

What is the IUPAC name of N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide?
The IUPAC name of N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide (CID 145461270) is N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide.
What is the SMILES notation for N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide?
The canonical SMILES for N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide is CCC(/N=C(\N)N(C)C=O)c1cc(-c2cccc(C#N)c2)c(C)s1.
What is the InChIKey of N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide?
The InChIKey is UKBWRNLMTSKEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-4-16(21-18(20)22(3)11-23)17-9-15(12(2)24-17)14-7-5-6-13(8-14)10-19/h5-9,11,16H,4H2,1-3H3,(H2,20,21).
What are the key properties of N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide?
N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide has a molecular weight of 340.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[1-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]propyl]carbamimidoyl]-N-methylformamide is sourced from PubChem (CID 145461270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).