3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide

C18H20N4OS — CID 145460133

IUPAC3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide
SMILESCc1sc(C(CC(=O)N(C)C)/N=C/N)cc1-c1cccc(C#N)c1
InChIInChI=1S/C18H20N4OS/c1-12-15(14-6-4-5-13(7-14)10-19)8-17(24-12)16(21-11-20)9-18(23)22(2)3/h4-8,11,16H,9H2,1-3H3,(H2,20,21)
InChIKeyQSYQVZHNPZKDFE-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.10
Rot. Bonds5

About 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide

3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide (PubChem CID 145460133) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide
PubChem CID145460133
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide
SMILESCc1sc(C(CC(=O)N(C)C)/N=C/N)cc1-c1cccc(C#N)c1
InChIInChI=1S/C18H20N4OS/c1-12-15(14-6-4-5-13(7-14)10-19)8-17(24-12)16(21-11-20)9-18(23)22(2)3/h4-8,11,16H,9H2,1-3H3,(H2,20,21)
InChIKeyQSYQVZHNPZKDFE-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-[1-[4-(3-cyanophenyl)thiophen-2-yl]-2-methyl-3-oxopropyl]-1,1-dimethylguanidine;formonitrile
CID 145461567
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
CID 23465061
N'-[1-[3-(3-cyanophenyl)phenyl]-3-oxobutyl]ethanimidamide;ethane
CID 145460563
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile
CID 59388009
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
CID 125499734

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide (CID 145460133) is 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide is Cc1sc(C(CC(=O)N(C)C)/N=C/N)cc1-c1cccc(C#N)c1.
What is the InChIKey of 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide?
The InChIKey is QSYQVZHNPZKDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-12-15(14-6-4-5-13(7-14)10-19)8-17(24-12)16(21-11-20)9-18(23)22(2)3/h4-8,11,16H,9H2,1-3H3,(H2,20,21).
What are the key properties of 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide?
3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide has a molecular weight of 340.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylideneamino)-3-[4-(3-cyanophenyl)-5-methylthiophen-2-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 145460133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).