methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate

C11H11Cl2NS2 — CID 71423378

IUPACmethyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate
SMILESC=CCN(C(=S)SC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NS2/c1-3-6-14(11(15)16-2)8-4-5-9(12)10(13)7-8/h3-5,7H,1,6H2,2H3
InChIKeyCOPPWEVMJHEHJV-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.63
Rot. Bonds3

About methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate

methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate (PubChem CID 71423378) has the molecular formula C11H11Cl2NS2 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate
PubChem CID71423378
Molecular FormulaC11H11Cl2NS2
Molecular Weight292.26 g/mol
Exact Mass290.97
IUPAC Namemethyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate
SMILESC=CCN(C(=S)SC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NS2/c1-3-6-14(11(15)16-2)8-4-5-9(12)10(13)7-8/h3-5,7H,1,6H2,2H3
InChIKeyCOPPWEVMJHEHJV-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
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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Related Compounds

(3,4-dichlorophenyl)-propylcarbamodithioic acid
CID 172922141
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3-(3,4-dichlorophenyl)-1-phenyl-1-prop-2-enylurea
CID 20787917
2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide
CID 38113942
1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea
CID 3820708
2-(N-acetyl-3,4-dichloroanilino)-N-phenylacetamide
CID 113179470
3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea
CID 88807847
1-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)-3,3-dimethylurea
CID 154198928
3-(2-chlorophenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653058
methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate
CID 10968829
1-cyano-N-[4-(dimethylamino)phenyl]-N-prop-2-enylmethanethioamide
CID 165346053
3,4-dichloro-N-ethyl-N-methylaniline
CID 59726249

Frequently Asked Questions

What is the IUPAC name of methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate?
The IUPAC name of methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate (CID 71423378) is methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate.
What is the SMILES notation for methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate?
The canonical SMILES for methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate is C=CCN(C(=S)SC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate?
The InChIKey is COPPWEVMJHEHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NS2/c1-3-6-14(11(15)16-2)8-4-5-9(12)10(13)7-8/h3-5,7H,1,6H2,2H3.
What are the key properties of methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate?
methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate has a molecular weight of 292.26 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate is sourced from PubChem (CID 71423378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).