prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate

C10H9BrClNS2 — CID 3032700

IUPACprop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate
SMILESC=CCSC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9BrClNS2/c1-2-5-15-10(14)13-7-3-4-8(11)9(12)6-7/h2-4,6H,1,5H2,(H,13,14)
InChIKeyMRSVKHMVBOCHPI-UHFFFAOYSA-N
MW322.68 g/mol
LogP4.72
Rot. Bonds3

About prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate

prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate (PubChem CID 3032700) has the molecular formula C10H9BrClNS2 and a molecular weight of 322.68 g/mol. Its IUPAC name is prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate
PubChem CID3032700
Molecular FormulaC10H9BrClNS2
Molecular Weight322.68 g/mol
Exact Mass320.90
IUPAC Nameprop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate
SMILESC=CCSC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9BrClNS2/c1-2-5-15-10(14)13-7-3-4-8(11)9(12)6-7/h2-4,6H,1,5H2,(H,13,14)
InChIKeyMRSVKHMVBOCHPI-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 54.72
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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Related Compounds

N'-(4-bromo-3-chlorophenyl)-N,N-dimethylthiourea
CID 2731287
Carbanilic acid, p-bromodithio-, p-chlorobenzyl ester
CID 3032436
Carbanilic acid, m-chlorodithio-, ethyl ester
CID 3032588
(4-Bromo-3-chlorophenyl)thiourea
CID 2731171
Carbanilic acid, 4-bromo-3-chlorodithio-, ethyl ester
CID 3032529
Carbanilic acid, 4-bromo-3-chlorodithio-, methyl ester
CID 3032593
((((4-Bromo-3-chlorophenyl)imino)(sulfanyl)methyl)sulfanyl)acetic acid
CID 3032598
Carbonic acid, thio-, anhydrosulfide with 4-bromo-3-chlorodithiocarbanilic acid, ethyl ester
CID 3032701
Carbanilic acid, 4-bromo-3-chlorodithio-, p-chlorobenzyl ester
CID 3032736
Carbanilic acid, 3-chloro-4-iododithio-, ethyl ester
CID 3032738
N-(4-bromo-3-chloro-2-fluorophenyl)ethanethioamide
CID 164861004
N-(4-bromophenyl)-2-methylsulfanylethanethioamide
CID 176426121

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The IUPAC name of prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate (CID 3032700) is prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate.
What is the SMILES notation for prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The canonical SMILES for prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate is C=CCSC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
The InChIKey is MRSVKHMVBOCHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNS2/c1-2-5-15-10(14)13-7-3-4-8(11)9(12)6-7/h2-4,6H,1,5H2,(H,13,14).
What are the key properties of prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate?
prop-2-enyl N-(4-bromo-3-chlorophenyl)carbamodithioate has a molecular weight of 322.68 g/mol, XLogP of 4.72, 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-bromo-3-chlorophenyl)carbamodithioate is sourced from PubChem (CID 3032700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).