(1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid

C7H9NS2 — CID 175714277

IUPAC(1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid
SMILES[2H]C1(NC(=S)S)C=CC=CC1
InChIInChI=1S/C7H9NS2/c9-7(10)8-6-4-2-1-3-5-6/h1-4,6H,5H2,(H2,8,9,10)/i6D
InChIKeyWSOKFQMBXDKVJF-RAMDWTOOSA-N
MW172.30 g/mol
LogP1.68
Rot. Bonds1

About (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid

(1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid (PubChem CID 175714277) has the molecular formula C7H9NS2 and a molecular weight of 172.30 g/mol. Its IUPAC name is (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid.

Molecular Properties

Compound Name(1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid
PubChem CID175714277
Molecular FormulaC7H9NS2
Molecular Weight172.30 g/mol
Exact Mass172.02
IUPAC Name(1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid
SMILES[2H]C1(NC(=S)S)C=CC=CC1
InChIInChI=1S/C7H9NS2/c9-7(10)8-6-4-2-1-3-5-6/h1-4,6H,5H2,(H2,8,9,10)/i6D
InChIKeyWSOKFQMBXDKVJF-RAMDWTOOSA-N
XLogP1.68
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid?
The IUPAC name of (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid (CID 175714277) is (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid.
What is the SMILES notation for (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid?
The canonical SMILES for (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid is [2H]C1(NC(=S)S)C=CC=CC1.
What is the InChIKey of (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid?
The InChIKey is WSOKFQMBXDKVJF-RAMDWTOOSA-N. The full InChI is InChI=1S/C7H9NS2/c9-7(10)8-6-4-2-1-3-5-6/h1-4,6H,5H2,(H2,8,9,10)/i6D.
What are the key properties of (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid?
(1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid has a molecular weight of 172.30 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuteriocyclohexa-2,4-dien-1-yl)carbamodithioic acid is sourced from PubChem (CID 175714277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).