(4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate

C15H13F2NOS2 — CID 3614869

IUPAC(4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
SMILESCOc1ccc(CSC(=S)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13F2NOS2/c1-19-12-5-2-10(3-6-12)9-21-15(20)18-11-4-7-13(16)14(17)8-11/h2-8H,9H2,1H3,(H,18,20)
InChIKeyWNESVLBVWFUUQT-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.60
Rot. Bonds4

About (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate

(4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate (PubChem CID 3614869) has the molecular formula C15H13F2NOS2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
PubChem CID3614869
Molecular FormulaC15H13F2NOS2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name(4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate
SMILESCOc1ccc(CSC(=S)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13F2NOS2/c1-19-12-5-2-10(3-6-12)9-21-15(20)18-11-4-7-13(16)14(17)8-11/h2-8H,9H2,1H3,(H,18,20)
InChIKeyWNESVLBVWFUUQT-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-difluorophenyl)carbamodithioate?
The IUPAC name of (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate (CID 3614869) is (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate?
The canonical SMILES for (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate is COc1ccc(CSC(=S)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate?
The InChIKey is WNESVLBVWFUUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NOS2/c1-19-12-5-2-10(3-6-12)9-21-15(20)18-11-4-7-13(16)14(17)8-11/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate?
(4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate has a molecular weight of 325.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-(3,4-difluorophenyl)carbamodithioate is sourced from PubChem (CID 3614869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).