methyl N'-(4-chlorophenyl)carbamimidothioate

C8H9ClN2S — CID 2818222

IUPACmethyl N'-(4-chlorophenyl)carbamimidothioate
SMILESCS/C(N)=N\c1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2S/c1-12-8(10)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11)
InChIKeyRVVNEQQMDNKLRB-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.65
Rot. Bonds1

About methyl N'-(4-chlorophenyl)carbamimidothioate

methyl N'-(4-chlorophenyl)carbamimidothioate (PubChem CID 2818222) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is methyl N'-(4-chlorophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-chlorophenyl)carbamimidothioate
PubChem CID2818222
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Namemethyl N'-(4-chlorophenyl)carbamimidothioate
SMILESCS/C(N)=N\c1ccc(Cl)cc1
InChIInChI=1S/C8H9ClN2S/c1-12-8(10)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11)
InChIKeyRVVNEQQMDNKLRB-UHFFFAOYSA-N
XLogP2.65
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-chlorophenyl)carbamimidothioate?
The IUPAC name of methyl N'-(4-chlorophenyl)carbamimidothioate (CID 2818222) is methyl N'-(4-chlorophenyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(4-chlorophenyl)carbamimidothioate?
The canonical SMILES for methyl N'-(4-chlorophenyl)carbamimidothioate is CS/C(N)=N\c1ccc(Cl)cc1.
What is the InChIKey of methyl N'-(4-chlorophenyl)carbamimidothioate?
The InChIKey is RVVNEQQMDNKLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S/c1-12-8(10)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11).
What are the key properties of methyl N'-(4-chlorophenyl)carbamimidothioate?
methyl N'-(4-chlorophenyl)carbamimidothioate has a molecular weight of 200.69 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-chlorophenyl)carbamimidothioate is sourced from PubChem (CID 2818222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).