S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate

C10H8N2OS3 — CID 134890925

IUPACS-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate
SMILESCSC(=O)/N=c1/nc(-c2ccccc2)ss1
InChIInChI=1S/C10H8N2OS3/c1-14-10(13)12-9-11-8(15-16-9)7-5-3-2-4-6-7/h2-6H,1H3/b12-9-
InChIKeyBWCNXFQBCHMCCB-XFXZXTDPSA-N
MW268.39 g/mol
LogP3.26
Rot. Bonds1

About S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate

S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate (PubChem CID 134890925) has the molecular formula C10H8N2OS3 and a molecular weight of 268.39 g/mol. Its IUPAC name is S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate.

Molecular Properties

Compound NameS-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate
PubChem CID134890925
Molecular FormulaC10H8N2OS3
Molecular Weight268.39 g/mol
Exact Mass267.98
IUPAC NameS-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate
SMILESCSC(=O)/N=c1/nc(-c2ccccc2)ss1
InChIInChI=1S/C10H8N2OS3/c1-14-10(13)12-9-11-8(15-16-9)7-5-3-2-4-6-7/h2-6H,1H3/b12-9-
InChIKeyBWCNXFQBCHMCCB-XFXZXTDPSA-N
XLogP3.26
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate?
The IUPAC name of S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate (CID 134890925) is S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate.
What is the SMILES notation for S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate?
The canonical SMILES for S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate is CSC(=O)/N=c1/nc(-c2ccccc2)ss1.
What is the InChIKey of S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate?
The InChIKey is BWCNXFQBCHMCCB-XFXZXTDPSA-N. The full InChI is InChI=1S/C10H8N2OS3/c1-14-10(13)12-9-11-8(15-16-9)7-5-3-2-4-6-7/h2-6H,1H3/b12-9-.
What are the key properties of S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate?
S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate has a molecular weight of 268.39 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (NZ)-N-(5-phenyl-1,2,4-dithiazol-3-ylidene)carbamothioate is sourced from PubChem (CID 134890925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).