(2-chlorophenyl)methyl carbamodithioate

C8H8ClNS2 — CID 88967212

IUPAC(2-chlorophenyl)methyl carbamodithioate
SMILESNC(=S)SCc1ccccc1Cl
InChIInChI=1S/C8H8ClNS2/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKeyGMJORHUXEBNNII-UHFFFAOYSA-N
MW217.75 g/mol
LogP2.82
Rot. Bonds2

About (2-chlorophenyl)methyl carbamodithioate

(2-chlorophenyl)methyl carbamodithioate (PubChem CID 88967212) has the molecular formula C8H8ClNS2 and a molecular weight of 217.75 g/mol. Its IUPAC name is (2-chlorophenyl)methyl carbamodithioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl carbamodithioate
PubChem CID88967212
Molecular FormulaC8H8ClNS2
Molecular Weight217.75 g/mol
Exact Mass216.98
IUPAC Name(2-chlorophenyl)methyl carbamodithioate
SMILESNC(=S)SCc1ccccc1Cl
InChIInChI=1S/C8H8ClNS2/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKeyGMJORHUXEBNNII-UHFFFAOYSA-N
XLogP2.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Pseudourea, 2-(2-chlorobenzyl)-2-thio-, hydrochloride
CID 199161
2-[(2-Chlorobenzyl)thio]ethanamine
CID 234909
4-Chlorobenzyl carbamimidothioate
CID 68343
2-Chlorobenzyl Carbamimidothioate
CID 199162
2-Chlorobenzyl Thiocyanate
CID 286723
2,6-Dichlorobenzyl thiocyanate
CID 82034
(4-Chlorophenyl)methyl thiocyanate
CID 96152
Carbamimidothioic acid, (3-chlorophenyl)methyl ester
CID 426791
1,3-Dithiolane, 2-(o-chlorophenyl)-
CID 55015
Phenylmethyl carbamodithioate
CID 3033101
2-(2-Chloro-6-fluorobenzylthio)ethylamine
CID 2736553
5-((2-Chlorobenzyl)thio)-1,3,4-thiadiazol-2-YL hydrosulfide
CID 716710

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl carbamodithioate?
The IUPAC name of (2-chlorophenyl)methyl carbamodithioate (CID 88967212) is (2-chlorophenyl)methyl carbamodithioate.
What is the SMILES notation for (2-chlorophenyl)methyl carbamodithioate?
The canonical SMILES for (2-chlorophenyl)methyl carbamodithioate is NC(=S)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl carbamodithioate?
The InChIKey is GMJORHUXEBNNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS2/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H2,10,11).
What are the key properties of (2-chlorophenyl)methyl carbamodithioate?
(2-chlorophenyl)methyl carbamodithioate has a molecular weight of 217.75 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl carbamodithioate is sourced from PubChem (CID 88967212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).