methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate

C9H8ClN3S2 — CID 169364605

IUPACmethyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)ccc1S)NC#N
InChIInChI=1S/C9H8ClN3S2/c1-15-9(12-5-11)13-7-4-6(10)2-3-8(7)14/h2-4,14H,1H3,(H,12,13)
InChIKeyVCUFWEYYAZSSLH-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.05
Rot. Bonds1

About methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate

methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169364605) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
PubChem CID169364605
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Namemethyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(Cl)ccc1S)NC#N
InChIInChI=1S/C9H8ClN3S2/c1-15-9(12-5-11)13-7-4-6(10)2-3-8(7)14/h2-4,14H,1H3,(H,12,13)
InChIKeyVCUFWEYYAZSSLH-UHFFFAOYSA-N
XLogP3.05
TPSA48.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate (CID 169364605) is methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc(Cl)ccc1S)NC#N.
What is the InChIKey of methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is VCUFWEYYAZSSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c1-15-9(12-5-11)13-7-4-6(10)2-3-8(7)14/h2-4,14H,1H3,(H,12,13).
What are the key properties of methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 257.77 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).