sodium N-(2-phenylethyl)carbamodithioate

C9H10NNaS2 — CID 23697126

IUPACsodium N-(2-phenylethyl)carbamodithioate
SMILESS=C([S-])NCCc1ccccc1.[Na+]
InChIInChI=1S/C9H11NS2.Na/c11-9(12)10-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,10,11,12);/q;+1/p-1
InChIKeyVQQRMGWZLHVFLZ-UHFFFAOYSA-M
MW219.31 g/mol
LogP-1.35
Rot. Bonds3

About sodium N-(2-phenylethyl)carbamodithioate

sodium N-(2-phenylethyl)carbamodithioate (PubChem CID 23697126) has the molecular formula C9H10NNaS2 and a molecular weight of 219.31 g/mol. Its IUPAC name is sodium N-(2-phenylethyl)carbamodithioate.

Molecular Properties

Compound Namesodium N-(2-phenylethyl)carbamodithioate
PubChem CID23697126
Molecular FormulaC9H10NNaS2
Molecular Weight219.31 g/mol
Exact Mass219.02
IUPAC Namesodium N-(2-phenylethyl)carbamodithioate
SMILESS=C([S-])NCCc1ccccc1.[Na+]
InChIInChI=1S/C9H11NS2.Na/c11-9(12)10-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,10,11,12);/q;+1/p-1
InChIKeyVQQRMGWZLHVFLZ-UHFFFAOYSA-M
XLogP-1.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-1.35
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-(2-phenylethyl)ethanethioamide
CID 58678856
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
2-phenylethylcarbamothioic S-acid
CID 11116669
4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide
CID 94263404
1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea
CID 140842952
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907

Frequently Asked Questions

What is the IUPAC name of sodium N-(2-phenylethyl)carbamodithioate?
The IUPAC name of sodium N-(2-phenylethyl)carbamodithioate (CID 23697126) is sodium N-(2-phenylethyl)carbamodithioate.
What is the SMILES notation for sodium N-(2-phenylethyl)carbamodithioate?
The canonical SMILES for sodium N-(2-phenylethyl)carbamodithioate is S=C([S-])NCCc1ccccc1.[Na+].
What is the InChIKey of sodium N-(2-phenylethyl)carbamodithioate?
The InChIKey is VQQRMGWZLHVFLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NS2.Na/c11-9(12)10-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H2,10,11,12);/q;+1/p-1.
What are the key properties of sodium N-(2-phenylethyl)carbamodithioate?
sodium N-(2-phenylethyl)carbamodithioate has a molecular weight of 219.31 g/mol, XLogP of -1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-phenylethyl)carbamodithioate is sourced from PubChem (CID 23697126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).