(4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate

C16H16ClNOS3 — CID 3418200

IUPAC(4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate
SMILESCOc1ccc(CSC(=S)Nc2ccc(SC)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClNOS3/c1-19-13-6-3-11(4-7-13)10-22-16(20)18-12-5-8-15(21-2)14(17)9-12/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyMDTWJRXFOBPGOZ-UHFFFAOYSA-N
MW369.96 g/mol
LogP5.70
Rot. Bonds5

About (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate

(4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate (PubChem CID 3418200) has the molecular formula C16H16ClNOS3 and a molecular weight of 369.96 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate
PubChem CID3418200
Molecular FormulaC16H16ClNOS3
Molecular Weight369.96 g/mol
Exact Mass369.01
IUPAC Name(4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate
SMILESCOc1ccc(CSC(=S)Nc2ccc(SC)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClNOS3/c1-19-13-6-3-11(4-7-13)10-22-16(20)18-12-5-8-15(21-2)14(17)9-12/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyMDTWJRXFOBPGOZ-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.96
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate?
The IUPAC name of (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate (CID 3418200) is (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate?
The canonical SMILES for (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate is COc1ccc(CSC(=S)Nc2ccc(SC)c(Cl)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate?
The InChIKey is MDTWJRXFOBPGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS3/c1-19-13-6-3-11(4-7-13)10-22-16(20)18-12-5-8-15(21-2)14(17)9-12/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate?
(4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate has a molecular weight of 369.96 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-(3-chloro-4-methylsulfanylphenyl)carbamodithioate is sourced from PubChem (CID 3418200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).