N-(2-isothiocyanatoethyl)methanesulfonamide

C4H8N2O2S2 — CID 43546101

IUPACN-(2-isothiocyanatoethyl)methanesulfonamide
SMILESCS(=O)(=O)NCCN=C=S
InChIInChI=1S/C4H8N2O2S2/c1-10(7,8)6-3-2-5-4-9/h6H,2-3H2,1H3
InChIKeyAAZVAWKFTJNUEP-UHFFFAOYSA-N
MW180.25 g/mol
LogP-0.36
Rot. Bonds4

About N-(2-isothiocyanatoethyl)methanesulfonamide

N-(2-isothiocyanatoethyl)methanesulfonamide (PubChem CID 43546101) has the molecular formula C4H8N2O2S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is N-(2-isothiocyanatoethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-isothiocyanatoethyl)methanesulfonamide
PubChem CID43546101
Molecular FormulaC4H8N2O2S2
Molecular Weight180.25 g/mol
Exact Mass180.00
IUPAC NameN-(2-isothiocyanatoethyl)methanesulfonamide
SMILESCS(=O)(=O)NCCN=C=S
InChIInChI=1S/C4H8N2O2S2/c1-10(7,8)6-3-2-5-4-9/h6H,2-3H2,1H3
InChIKeyAAZVAWKFTJNUEP-UHFFFAOYSA-N
XLogP-0.36
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-isothiocyanatoethyl)methanesulfonamide?
The IUPAC name of N-(2-isothiocyanatoethyl)methanesulfonamide (CID 43546101) is N-(2-isothiocyanatoethyl)methanesulfonamide.
What is the SMILES notation for N-(2-isothiocyanatoethyl)methanesulfonamide?
The canonical SMILES for N-(2-isothiocyanatoethyl)methanesulfonamide is CS(=O)(=O)NCCN=C=S.
What is the InChIKey of N-(2-isothiocyanatoethyl)methanesulfonamide?
The InChIKey is AAZVAWKFTJNUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S2/c1-10(7,8)6-3-2-5-4-9/h6H,2-3H2,1H3.
What are the key properties of N-(2-isothiocyanatoethyl)methanesulfonamide?
N-(2-isothiocyanatoethyl)methanesulfonamide has a molecular weight of 180.25 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isothiocyanatoethyl)methanesulfonamide is sourced from PubChem (CID 43546101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).