1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid

C14H14N4O3S — CID 169361129

IUPAC1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCS/C(=N\c1ccc(N2CC(C(=O)O)CC2=O)cc1)NC#N
InChIInChI=1S/C14H14N4O3S/c1-22-14(16-8-15)17-10-2-4-11(5-3-10)18-7-9(13(20)21)6-12(18)19/h2-5,9H,6-7H2,1H3,(H,16,17)(H,20,21)
InChIKeyQFHYFPUTXJAAPC-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.55
Rot. Bonds3

About 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 169361129) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID169361129
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCS/C(=N\c1ccc(N2CC(C(=O)O)CC2=O)cc1)NC#N
InChIInChI=1S/C14H14N4O3S/c1-22-14(16-8-15)17-10-2-4-11(5-3-10)18-7-9(13(20)21)6-12(18)19/h2-5,9H,6-7H2,1H3,(H,16,17)(H,20,21)
InChIKeyQFHYFPUTXJAAPC-UHFFFAOYSA-N
XLogP1.55
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168602367
5-oxo-1-(4-phenyldiazenylphenyl)pyrrolidine-3-carboxylic acid
CID 168691777
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-(4-formamidophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168654587
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
(3S)-5-oxo-1-[4-(tetrazol-1-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 51893801
1-[4-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690935
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 169361129) is 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid is CS/C(=N\c1ccc(N2CC(C(=O)O)CC2=O)cc1)NC#N.
What is the InChIKey of 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QFHYFPUTXJAAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-22-14(16-8-15)17-10-2-4-11(5-3-10)18-7-9(13(20)21)6-12(18)19/h2-5,9H,6-7H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 169361129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).