N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide

C13H16N4S — CID 58140144

IUPACN'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(CC(=S)CN)cc1C#N
InChIInChI=1S/C13H16N4S/c1-17(2)9-16-13-4-3-10(5-11(13)7-14)6-12(18)8-15/h3-5,9H,6,8,15H2,1-2H3/b16-9+
InChIKeyAQFWJHSLPTWEIS-CXUHLZMHSA-N
MW260.37 g/mol
LogP1.65
Rot. Bonds5

About N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide

N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide (PubChem CID 58140144) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide
PubChem CID58140144
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC NameN'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(CC(=S)CN)cc1C#N
InChIInChI=1S/C13H16N4S/c1-17(2)9-16-13-4-3-10(5-11(13)7-14)6-12(18)8-15/h3-5,9H,6,8,15H2,1-2H3/b16-9+
InChIKeyAQFWJHSLPTWEIS-CXUHLZMHSA-N
XLogP1.65
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2-cyano-4-methylphenyl)-N,N-dimethylmethanimidamide
CID 11446788
N'-(2-cyano-4-iodophenyl)-N,N-dimethylmethanimidamide
CID 53375374
N'-(2-cyano-4-propan-2-ylphenyl)-N,N-dimethylmethanimidamide
CID 171803846
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea
CID 143466051
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(cyclopropylmethyl)urea
CID 137376594
3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate
CID 175431765
ethane;5-[(Z)-2-(ethylideneamino)but-2-enyl]-2-(methylideneamino)benzonitrile
CID 145002178
1-amino-3-(3,4-dichlorophenyl)propane-2-thione
CID 158316873
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide
CID 163750506
N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide
CID 137376678
N'-[2-cyano-4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-3-fluorophenyl]phenyl]-N,N-dimethylmethanimidamide
CID 67174860
ethyl 2-(3-cyano-4-propanoylphenyl)acetate
CID 134654095

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide (CID 58140144) is N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ccc(CC(=S)CN)cc1C#N.
What is the InChIKey of N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide?
The InChIKey is AQFWJHSLPTWEIS-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17(2)9-16-13-4-3-10(5-11(13)7-14)6-12(18)8-15/h3-5,9H,6,8,15H2,1-2H3/b16-9+.
What are the key properties of N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide?
N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide has a molecular weight of 260.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 58140144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).