N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide

C6H12N4O2S3 — CID 106339452

IUPACN-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1n[nH]c(=S)s1
InChIInChI=1S/C6H12N4O2S3/c1-15(11,12)8-4-2-3-7-5-9-10-6(13)14-5/h8H,2-4H2,1H3,(H,7,9)(H,10,13)
InChIKeyVYLCHMWCFQVYMI-UHFFFAOYSA-N
MW268.39 g/mol
LogP0.55
Rot. Bonds6

About N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide

N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide (PubChem CID 106339452) has the molecular formula C6H12N4O2S3 and a molecular weight of 268.39 g/mol. Its IUPAC name is N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide
PubChem CID106339452
Molecular FormulaC6H12N4O2S3
Molecular Weight268.39 g/mol
Exact Mass268.01
IUPAC NameN-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1n[nH]c(=S)s1
InChIInChI=1S/C6H12N4O2S3/c1-15(11,12)8-4-2-3-7-5-9-10-6(13)14-5/h8H,2-4H2,1H3,(H,7,9)(H,10,13)
InChIKeyVYLCHMWCFQVYMI-UHFFFAOYSA-N
XLogP0.55
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide (CID 106339452) is N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1n[nH]c(=S)s1.
What is the InChIKey of N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide?
The InChIKey is VYLCHMWCFQVYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S3/c1-15(11,12)8-4-2-3-7-5-9-10-6(13)14-5/h8H,2-4H2,1H3,(H,7,9)(H,10,13).
What are the key properties of N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide?
N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide has a molecular weight of 268.39 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 106339452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).