1-phenylethylcarbamodithioic acid

C9H11NS2 — CID 3032776

IUPAC1-phenylethylcarbamodithioic acid
SMILESCC(NC(=S)S)c1ccccc1
InChIInChI=1S/C9H11NS2/c1-7(10-9(11)12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,10,11,12)
InChIKeyGSMSTDYICJHIJU-UHFFFAOYSA-N
MW197.33 g/mol
LogP2.55
Rot. Bonds2

About 1-phenylethylcarbamodithioic acid

1-phenylethylcarbamodithioic acid (PubChem CID 3032776) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is 1-phenylethylcarbamodithioic acid.

Molecular Properties

Compound Name1-phenylethylcarbamodithioic acid
PubChem CID3032776
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Name1-phenylethylcarbamodithioic acid
SMILESCC(NC(=S)S)c1ccccc1
InChIInChI=1S/C9H11NS2/c1-7(10-9(11)12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,10,11,12)
InChIKeyGSMSTDYICJHIJU-UHFFFAOYSA-N
XLogP2.55
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 52.55
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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Related Compounds

N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
[(1R)-1-phenylethyl]thiourea
CID 696701
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
potassium N-(1-phenylethyl)carbamodithioate
CID 23667328
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
ethane;N-(1-phenylethyl)prop-1-en-2-amine
CID 142973313
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
(2S)-2-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 92978612

Frequently Asked Questions

What is the IUPAC name of 1-phenylethylcarbamodithioic acid?
The IUPAC name of 1-phenylethylcarbamodithioic acid (CID 3032776) is 1-phenylethylcarbamodithioic acid.
What is the SMILES notation for 1-phenylethylcarbamodithioic acid?
The canonical SMILES for 1-phenylethylcarbamodithioic acid is CC(NC(=S)S)c1ccccc1.
What is the InChIKey of 1-phenylethylcarbamodithioic acid?
The InChIKey is GSMSTDYICJHIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS2/c1-7(10-9(11)12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,10,11,12).
What are the key properties of 1-phenylethylcarbamodithioic acid?
1-phenylethylcarbamodithioic acid has a molecular weight of 197.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethylcarbamodithioic acid is sourced from PubChem (CID 3032776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).