potassium N-(1-phenylethyl)carbamodithioate

C9H10KNS2 — CID 23667328

IUPACpotassium N-(1-phenylethyl)carbamodithioate
SMILESCC(NC(=S)[S-])c1ccccc1.[K+]
InChIInChI=1S/C9H11NS2.K/c1-7(10-9(11)12)8-5-3-2-4-6-8;/h2-7H,1H3,(H2,10,11,12);/q;+1/p-1
InChIKeyRFRZCAHVJCLSDW-UHFFFAOYSA-M
MW235.42 g/mol
LogP-0.83
Rot. Bonds2

About potassium N-(1-phenylethyl)carbamodithioate

potassium N-(1-phenylethyl)carbamodithioate (PubChem CID 23667328) has the molecular formula C9H10KNS2 and a molecular weight of 235.42 g/mol. Its IUPAC name is potassium N-(1-phenylethyl)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(1-phenylethyl)carbamodithioate
PubChem CID23667328
Molecular FormulaC9H10KNS2
Molecular Weight235.42 g/mol
Exact Mass234.99
IUPAC Namepotassium N-(1-phenylethyl)carbamodithioate
SMILESCC(NC(=S)[S-])c1ccccc1.[K+]
InChIInChI=1S/C9H11NS2.K/c1-7(10-9(11)12)8-5-3-2-4-6-8;/h2-7H,1H3,(H2,10,11,12);/q;+1/p-1
InChIKeyRFRZCAHVJCLSDW-UHFFFAOYSA-M
XLogP-0.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.42
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', '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-phenylethylcarbamodithioic acid
CID 3032776
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
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-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
potassium N-(2,2-diphenylethyl)carbamodithioate
CID 118002366
1-hydroxy-3-[(1R)-1-phenylethyl]urea
CID 50905877

Frequently Asked Questions

What is the IUPAC name of potassium N-(1-phenylethyl)carbamodithioate?
The IUPAC name of potassium N-(1-phenylethyl)carbamodithioate (CID 23667328) is potassium N-(1-phenylethyl)carbamodithioate.
What is the SMILES notation for potassium N-(1-phenylethyl)carbamodithioate?
The canonical SMILES for potassium N-(1-phenylethyl)carbamodithioate is CC(NC(=S)[S-])c1ccccc1.[K+].
What is the InChIKey of potassium N-(1-phenylethyl)carbamodithioate?
The InChIKey is RFRZCAHVJCLSDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NS2.K/c1-7(10-9(11)12)8-5-3-2-4-6-8;/h2-7H,1H3,(H2,10,11,12);/q;+1/p-1.
What are the key properties of potassium N-(1-phenylethyl)carbamodithioate?
potassium N-(1-phenylethyl)carbamodithioate has a molecular weight of 235.42 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(1-phenylethyl)carbamodithioate is sourced from PubChem (CID 23667328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).