5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine

C22H24N4O2S — CID 155744634

IUPAC5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
SMILESCNc1c2c(cc3c1CCC3)CCC2.N#Cc1ccc(SNC=O)c(C(N)=O)c1
InChIInChI=1S/C13H17N.C9H7N3O2S/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;10-4-6-1-2-8(15-12-5-13)7(3-6)9(11)14/h8,14H,2-7H2,1H3;1-3,5H,(H2,11,14)(H,12,13)
InChIKeyOPVANJUSGADVEJ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.12
Rot. Bonds5

About 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine

5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine (PubChem CID 155744634) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine.

Molecular Properties

Compound Name5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
PubChem CID155744634
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
SMILESCNc1c2c(cc3c1CCC3)CCC2.N#Cc1ccc(SNC=O)c(C(N)=O)c1
InChIInChI=1S/C13H17N.C9H7N3O2S/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;10-4-6-1-2-8(15-12-5-13)7(3-6)9(11)14/h8,14H,2-7H2,1H3;1-3,5H,(H2,11,14)(H,12,13)
InChIKeyOPVANJUSGADVEJ-UHFFFAOYSA-N
XLogP3.12
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155431887
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide
CID 142513160
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
CID 155744561
1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137404363
ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
CID 170188196
5-cyano-2-fluorobenzamide;hydrochloride
CID 165153570
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfanylurea
CID 138532523
5-cyano-2,3-difluorobenzamide
CID 131008452
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The IUPAC name of 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine (CID 155744634) is 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine.
What is the SMILES notation for 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The canonical SMILES for 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine is CNc1c2c(cc3c1CCC3)CCC2.N#Cc1ccc(SNC=O)c(C(N)=O)c1.
What is the InChIKey of 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
The InChIKey is OPVANJUSGADVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C9H7N3O2S/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;10-4-6-1-2-8(15-12-5-13)7(3-6)9(11)14/h8,14H,2-7H2,1H3;1-3,5H,(H2,11,14)(H,12,13).
What are the key properties of 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine?
5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine has a molecular weight of 408.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine is sourced from PubChem (CID 155744634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).