prop-2-enyl N-(4-chlorophenyl)carbamodithioate

C10H10ClNS2 — CID 3032346

IUPACprop-2-enyl N-(4-chlorophenyl)carbamodithioate
SMILESC=CCSC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNS2/c1-2-7-14-10(13)12-9-5-3-8(11)4-6-9/h2-6H,1,7H2,(H,12,13)
InChIKeyKSJWGECKBDEOKS-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.96
Rot. Bonds3

About prop-2-enyl N-(4-chlorophenyl)carbamodithioate

prop-2-enyl N-(4-chlorophenyl)carbamodithioate (PubChem CID 3032346) has the molecular formula C10H10ClNS2 and a molecular weight of 243.78 g/mol. Its IUPAC name is prop-2-enyl N-(4-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-(4-chlorophenyl)carbamodithioate
PubChem CID3032346
Molecular FormulaC10H10ClNS2
Molecular Weight243.78 g/mol
Exact Mass242.99
IUPAC Nameprop-2-enyl N-(4-chlorophenyl)carbamodithioate
SMILESC=CCSC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNS2/c1-2-7-14-10(13)12-9-5-3-8(11)4-6-9/h2-6H,1,7H2,(H,12,13)
InChIKeyKSJWGECKBDEOKS-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(4-chlorophenyl)carbamodithioate?
The IUPAC name of prop-2-enyl N-(4-chlorophenyl)carbamodithioate (CID 3032346) is prop-2-enyl N-(4-chlorophenyl)carbamodithioate.
What is the SMILES notation for prop-2-enyl N-(4-chlorophenyl)carbamodithioate?
The canonical SMILES for prop-2-enyl N-(4-chlorophenyl)carbamodithioate is C=CCSC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl N-(4-chlorophenyl)carbamodithioate?
The InChIKey is KSJWGECKBDEOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS2/c1-2-7-14-10(13)12-9-5-3-8(11)4-6-9/h2-6H,1,7H2,(H,12,13).
What are the key properties of prop-2-enyl N-(4-chlorophenyl)carbamodithioate?
prop-2-enyl N-(4-chlorophenyl)carbamodithioate has a molecular weight of 243.78 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(4-chlorophenyl)carbamodithioate is sourced from PubChem (CID 3032346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).