methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate

C8H10N2O2S2 — CID 91382205

IUPACmethyl N-sulfanyl-N-(N-sulfanylanilino)carbamate
SMILESCOC(=O)N(S)N(S)c1ccccc1
InChIInChI=1S/C8H10N2O2S2/c1-12-8(11)10(14)9(13)7-5-3-2-4-6-7/h2-6,13-14H,1H3
InChIKeyLXQPGLOVMTVTKN-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.17
Rot. Bonds2

About methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate

methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate (PubChem CID 91382205) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate.

Molecular Properties

Compound Namemethyl N-sulfanyl-N-(N-sulfanylanilino)carbamate
PubChem CID91382205
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Namemethyl N-sulfanyl-N-(N-sulfanylanilino)carbamate
SMILESCOC(=O)N(S)N(S)c1ccccc1
InChIInChI=1S/C8H10N2O2S2/c1-12-8(11)10(14)9(13)7-5-3-2-4-6-7/h2-6,13-14H,1H3
InChIKeyLXQPGLOVMTVTKN-UHFFFAOYSA-N
XLogP2.17
TPSA32.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate?
The IUPAC name of methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate (CID 91382205) is methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate.
What is the SMILES notation for methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate?
The canonical SMILES for methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate is COC(=O)N(S)N(S)c1ccccc1.
What is the InChIKey of methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate?
The InChIKey is LXQPGLOVMTVTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c1-12-8(11)10(14)9(13)7-5-3-2-4-6-7/h2-6,13-14H,1H3.
What are the key properties of methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate?
methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate has a molecular weight of 230.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-sulfanyl-N-(N-sulfanylanilino)carbamate is sourced from PubChem (CID 91382205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).