5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid

C13H18N4O3S2 — CID 169363488

IUPAC5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
SMILESCS/C(=N\c1ccc(CNC(C)C)c(S(=O)(=O)O)c1)NC#N
InChIInChI=1S/C13H18N4O3S2/c1-9(2)15-7-10-4-5-11(6-12(10)22(18,19)20)17-13(21-3)16-8-14/h4-6,9,15H,7H2,1-3H3,(H,16,17)(H,18,19,20)
InChIKeyOKMFVSJMOCBTSY-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.85
Rot. Bonds5

About 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid (PubChem CID 169363488) has the molecular formula C13H18N4O3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
PubChem CID169363488
Molecular FormulaC13H18N4O3S2
Molecular Weight342.45 g/mol
Exact Mass342.08
IUPAC Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid
SMILESCS/C(=N\c1ccc(CNC(C)C)c(S(=O)(=O)O)c1)NC#N
InChIInChI=1S/C13H18N4O3S2/c1-9(2)15-7-10-4-5-11(6-12(10)22(18,19)20)17-13(21-3)16-8-14/h4-6,9,15H,7H2,1-3H3,(H,16,17)(H,18,19,20)
InChIKeyOKMFVSJMOCBTSY-UHFFFAOYSA-N
XLogP1.85
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid (CID 169363488) is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid is CS/C(=N\c1ccc(CNC(C)C)c(S(=O)(=O)O)c1)NC#N.
What is the InChIKey of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
The InChIKey is OKMFVSJMOCBTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S2/c1-9(2)15-7-10-4-5-11(6-12(10)22(18,19)20)17-13(21-3)16-8-14/h4-6,9,15H,7H2,1-3H3,(H,16,17)(H,18,19,20).
What are the key properties of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid?
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid has a molecular weight of 342.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-[(propan-2-ylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 169363488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).