(3,4-dichlorophenyl)-propylcarbamodithioic acid

C10H11Cl2NS2 — CID 172922141

IUPAC(3,4-dichlorophenyl)-propylcarbamodithioic acid
SMILESCCCN(C(=S)S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2NS2/c1-2-5-13(10(14)15)7-3-4-8(11)9(12)6-7/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeyIPGMXWMGEXJRAK-UHFFFAOYSA-N
MW280.25 g/mol
LogP4.42
Rot. Bonds3

About (3,4-dichlorophenyl)-propylcarbamodithioic acid

(3,4-dichlorophenyl)-propylcarbamodithioic acid (PubChem CID 172922141) has the molecular formula C10H11Cl2NS2 and a molecular weight of 280.25 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-propylcarbamodithioic acid.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-propylcarbamodithioic acid
PubChem CID172922141
Molecular FormulaC10H11Cl2NS2
Molecular Weight280.25 g/mol
Exact Mass278.97
IUPAC Name(3,4-dichlorophenyl)-propylcarbamodithioic acid
SMILESCCCN(C(=S)S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2NS2/c1-2-5-13(10(14)15)7-3-4-8(11)9(12)6-7/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeyIPGMXWMGEXJRAK-UHFFFAOYSA-N
XLogP4.42
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl-[7-[butyl(dithiocarboxy)amino]naphthalen-2-yl]carbamodithioic acid
CID 122230891
3-(cyanomethylsulfanyl)-1-(3,4-dichlorophenyl)-1-propylurea
CID 88807847
methyl N-(3,4-dichlorophenyl)-N-prop-2-enylcarbamodithioate
CID 71423378
3-(3,4-dichloro-N-methylanilino)propan-1-ol
CID 82116339
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
3,4-dichloro-N-ethyl-N-methylaniline
CID 59726249
1-(3,4-dichlorophenyl)-1-(2-hydroxyethyl)-3,3-dimethylurea
CID 154198928
N-(3,4-dichlorophenyl)-N-[2-(propylsulfonylamino)ethyl]acetamide
CID 113063583
N-(3,4-dichlorophenyl)-N-methylsulfonylpropanamide
CID 124927747
N-(3,4-dichlorophenyl)-N',N'-diethyl-N-methylethane-1,2-diamine
CID 23317090
N'-(3,4-dichlorophenyl)-N'-methylpropane-1,3-diamine
CID 28772810
ethyl-(4-methylphenyl)carbamodithioic acid
CID 154283267

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-propylcarbamodithioic acid?
The IUPAC name of (3,4-dichlorophenyl)-propylcarbamodithioic acid (CID 172922141) is (3,4-dichlorophenyl)-propylcarbamodithioic acid.
What is the SMILES notation for (3,4-dichlorophenyl)-propylcarbamodithioic acid?
The canonical SMILES for (3,4-dichlorophenyl)-propylcarbamodithioic acid is CCCN(C(=S)S)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)-propylcarbamodithioic acid?
The InChIKey is IPGMXWMGEXJRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NS2/c1-2-5-13(10(14)15)7-3-4-8(11)9(12)6-7/h3-4,6H,2,5H2,1H3,(H,14,15).
What are the key properties of (3,4-dichlorophenyl)-propylcarbamodithioic acid?
(3,4-dichlorophenyl)-propylcarbamodithioic acid has a molecular weight of 280.25 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-propylcarbamodithioic acid is sourced from PubChem (CID 172922141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).