[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate

C14H14N2O2S2 — CID 57174195

IUPAC[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H14N2O2S2/c15-14(16)19-10-11-6-8-13(9-7-11)20(17,18)12-4-2-1-3-5-12/h1-9H,10H2,(H3,15,16)
InChIKeyHGOJZELTMVUNCD-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.65
Rot. Bonds4

About [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate

[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate (PubChem CID 57174195) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
PubChem CID57174195
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C14H14N2O2S2/c15-14(16)19-10-11-6-8-13(9-7-11)20(17,18)12-4-2-1-3-5-12/h1-9H,10H2,(H3,15,16)
InChIKeyHGOJZELTMVUNCD-UHFFFAOYSA-N
XLogP2.65
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate?
The IUPAC name of [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate (CID 57174195) is [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate.
What is the SMILES notation for [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate?
The canonical SMILES for [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate?
The InChIKey is HGOJZELTMVUNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c15-14(16)19-10-11-6-8-13(9-7-11)20(17,18)12-4-2-1-3-5-12/h1-9H,10H2,(H3,15,16).
What are the key properties of [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate?
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate has a molecular weight of 306.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)phenyl]methyl carbamimidothioate is sourced from PubChem (CID 57174195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).