ethyl(phenyl)carbamodithioic acid

C9H11NS2 — CID 25678

IUPACethyl(phenyl)carbamodithioic acid
SMILESCCN(C(=S)S)c1ccccc1
InChIInChI=1S/C9H11NS2/c1-2-10(9(11)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12)
InChIKeyBDSYEKLSEKMQDH-UHFFFAOYSA-N
MW197.33 g/mol
LogP2.73
Rot. Bonds2

About ethyl(phenyl)carbamodithioic acid

ethyl(phenyl)carbamodithioic acid (PubChem CID 25678) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is ethyl(phenyl)carbamodithioic acid.

Molecular Properties

Compound Nameethyl(phenyl)carbamodithioic acid
PubChem CID25678
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Nameethyl(phenyl)carbamodithioic acid
SMILESCCN(C(=S)S)c1ccccc1
InChIInChI=1S/C9H11NS2/c1-2-10(9(11)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12)
InChIKeyBDSYEKLSEKMQDH-UHFFFAOYSA-N
XLogP2.73
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
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 ethyl(phenyl)carbamodithioic acid?
The IUPAC name of ethyl(phenyl)carbamodithioic acid (CID 25678) is ethyl(phenyl)carbamodithioic acid.
What is the SMILES notation for ethyl(phenyl)carbamodithioic acid?
The canonical SMILES for ethyl(phenyl)carbamodithioic acid is CCN(C(=S)S)c1ccccc1.
What is the InChIKey of ethyl(phenyl)carbamodithioic acid?
The InChIKey is BDSYEKLSEKMQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS2/c1-2-10(9(11)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12).
What are the key properties of ethyl(phenyl)carbamodithioic acid?
ethyl(phenyl)carbamodithioic acid has a molecular weight of 197.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(phenyl)carbamodithioic acid is sourced from PubChem (CID 25678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).