2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate

C11H11BrClNS2 — CID 21433377

IUPAC2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate
SMILESC=C(Cl)CSC(=S)Nc1ccc(Br)cc1C
InChIInChI=1S/C11H11BrClNS2/c1-7-5-9(12)3-4-10(7)14-11(15)16-6-8(2)13/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyOLSNWKWOTMCQRF-UHFFFAOYSA-N
MW336.71 g/mol
LogP4.94
Rot. Bonds3

About 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate

2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate (PubChem CID 21433377) has the molecular formula C11H11BrClNS2 and a molecular weight of 336.71 g/mol. Its IUPAC name is 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate
PubChem CID21433377
Molecular FormulaC11H11BrClNS2
Molecular Weight336.71 g/mol
Exact Mass334.92
IUPAC Name2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate
SMILESC=C(Cl)CSC(=S)Nc1ccc(Br)cc1C
InChIInChI=1S/C11H11BrClNS2/c1-7-5-9(12)3-4-10(7)14-11(15)16-6-8(2)13/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyOLSNWKWOTMCQRF-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.71
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
1-amino-3-(4-bromo-2-methylphenyl)thiourea
CID 28934698
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 43303062
N-(4-bromo-2-methylphenyl)prop-2-enamide
CID 43134251
N-(4-bromo-2-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908308
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528206
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
CID 11919348
2-(5-bromo-2-methylphenyl)sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 1180161
N-(4-bromo-2-methylphenyl)-2-pyrrol-1-ylacetamide
CID 110688631

Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate?
The IUPAC name of 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate (CID 21433377) is 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate.
What is the SMILES notation for 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate?
The canonical SMILES for 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate is C=C(Cl)CSC(=S)Nc1ccc(Br)cc1C.
What is the InChIKey of 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate?
The InChIKey is OLSNWKWOTMCQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNS2/c1-7-5-9(12)3-4-10(7)14-11(15)16-6-8(2)13/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate?
2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate has a molecular weight of 336.71 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl N-(4-bromo-2-methylphenyl)carbamodithioate is sourced from PubChem (CID 21433377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).