carbamoyl N-(phenyltrisulfanyl)carbamate

C8H8N2O3S3 — CID 87474325

IUPACcarbamoyl N-(phenyltrisulfanyl)carbamate
SMILESNC(=O)OC(=O)NSSSc1ccccc1
InChIInChI=1S/C8H8N2O3S3/c9-7(11)13-8(12)10-15-16-14-6-4-2-1-3-5-6/h1-5H,(H2,9,11)(H,10,12)
InChIKeyOVURQTYRHCKWGO-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.80
Rot. Bonds4

About carbamoyl N-(phenyltrisulfanyl)carbamate

carbamoyl N-(phenyltrisulfanyl)carbamate (PubChem CID 87474325) has the molecular formula C8H8N2O3S3 and a molecular weight of 276.36 g/mol. Its IUPAC name is carbamoyl N-(phenyltrisulfanyl)carbamate.

Molecular Properties

Compound Namecarbamoyl N-(phenyltrisulfanyl)carbamate
PubChem CID87474325
Molecular FormulaC8H8N2O3S3
Molecular Weight276.36 g/mol
Exact Mass275.97
IUPAC Namecarbamoyl N-(phenyltrisulfanyl)carbamate
SMILESNC(=O)OC(=O)NSSSc1ccccc1
InChIInChI=1S/C8H8N2O3S3/c9-7(11)13-8(12)10-15-16-14-6-4-2-1-3-5-6/h1-5H,(H2,9,11)(H,10,12)
InChIKeyOVURQTYRHCKWGO-UHFFFAOYSA-N
XLogP2.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl N-(phenyltrisulfanyl)carbamate?
The IUPAC name of carbamoyl N-(phenyltrisulfanyl)carbamate (CID 87474325) is carbamoyl N-(phenyltrisulfanyl)carbamate.
What is the SMILES notation for carbamoyl N-(phenyltrisulfanyl)carbamate?
The canonical SMILES for carbamoyl N-(phenyltrisulfanyl)carbamate is NC(=O)OC(=O)NSSSc1ccccc1.
What is the InChIKey of carbamoyl N-(phenyltrisulfanyl)carbamate?
The InChIKey is OVURQTYRHCKWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S3/c9-7(11)13-8(12)10-15-16-14-6-4-2-1-3-5-6/h1-5H,(H2,9,11)(H,10,12).
What are the key properties of carbamoyl N-(phenyltrisulfanyl)carbamate?
carbamoyl N-(phenyltrisulfanyl)carbamate has a molecular weight of 276.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl N-(phenyltrisulfanyl)carbamate is sourced from PubChem (CID 87474325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).