sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate

C10H12NNaS2 — CID 118002388

IUPACsodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate
SMILESCc1cccc(CNC(=S)[S-])c1C.[Na+]
InChIInChI=1S/C10H13NS2.Na/c1-7-4-3-5-9(8(7)2)6-11-10(12)13;/h3-5H,6H2,1-2H3,(H2,11,12,13);/q;+1/p-1
InChIKeyCIKYTPAXVQSREY-UHFFFAOYSA-M
MW233.34 g/mol
LogP-0.77
Rot. Bonds2

About sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate

sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate (PubChem CID 118002388) has the molecular formula C10H12NNaS2 and a molecular weight of 233.34 g/mol. Its IUPAC name is sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate.

Molecular Properties

Compound Namesodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate
PubChem CID118002388
Molecular FormulaC10H12NNaS2
Molecular Weight233.34 g/mol
Exact Mass233.03
IUPAC Namesodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate
SMILESCc1cccc(CNC(=S)[S-])c1C.[Na+]
InChIInChI=1S/C10H13NS2.Na/c1-7-4-3-5-9(8(7)2)6-11-10(12)13;/h3-5H,6H2,1-2H3,(H2,11,12,13);/q;+1/p-1
InChIKeyCIKYTPAXVQSREY-UHFFFAOYSA-M
XLogP-0.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.77
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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Frequently Asked Questions

What is the IUPAC name of sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate?
The IUPAC name of sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate (CID 118002388) is sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate.
What is the SMILES notation for sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate?
The canonical SMILES for sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate is Cc1cccc(CNC(=S)[S-])c1C.[Na+].
What is the InChIKey of sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate?
The InChIKey is CIKYTPAXVQSREY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NS2.Na/c1-7-4-3-5-9(8(7)2)6-11-10(12)13;/h3-5H,6H2,1-2H3,(H2,11,12,13);/q;+1/p-1.
What are the key properties of sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate?
sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate has a molecular weight of 233.34 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(2,3-dimethylphenyl)methyl]carbamodithioate is sourced from PubChem (CID 118002388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).