2-bromo-4,5-dichlorobenzenecarbothioamide

C7H4BrCl2NS — CID 134588977

IUPAC2-bromo-4,5-dichlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)c(Cl)cc1Br
InChIInChI=1S/C7H4BrCl2NS/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H2,11,12)
InChIKeyCLSXPCXDYWYMEZ-UHFFFAOYSA-N
MW284.99 g/mol
LogP3.39
Rot. Bonds1

About 2-bromo-4,5-dichlorobenzenecarbothioamide

2-bromo-4,5-dichlorobenzenecarbothioamide (PubChem CID 134588977) has the molecular formula C7H4BrCl2NS and a molecular weight of 284.99 g/mol. Its IUPAC name is 2-bromo-4,5-dichlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4,5-dichlorobenzenecarbothioamide
PubChem CID134588977
Molecular FormulaC7H4BrCl2NS
Molecular Weight284.99 g/mol
Exact Mass282.86
IUPAC Name2-bromo-4,5-dichlorobenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)c(Cl)cc1Br
InChIInChI=1S/C7H4BrCl2NS/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H2,11,12)
InChIKeyCLSXPCXDYWYMEZ-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.99
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2,3,4,5-tetrachlorobenzenecarbothioamide
CID 54290257
2-bromo-4,5-dimethoxybenzenecarbothioamide
CID 60925363
2,5-dibromo-4-chlorobenzoic acid
CID 118497106
1,2-dibromo-4,5-dichlorobenzene
CID 4137564
(4-bromo-2,5-dichlorophenyl)thiourea
CID 169356189
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
CID 107658112
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
2-chlorobenzenecarbothioamide
CID 139147259
2-bromo-4-chloro-5-methoxybenzamide
CID 68605828

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dichlorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4,5-dichlorobenzenecarbothioamide (CID 134588977) is 2-bromo-4,5-dichlorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4,5-dichlorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4,5-dichlorobenzenecarbothioamide is NC(=S)c1cc(Cl)c(Cl)cc1Br.
What is the InChIKey of 2-bromo-4,5-dichlorobenzenecarbothioamide?
The InChIKey is CLSXPCXDYWYMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrCl2NS/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H2,11,12).
What are the key properties of 2-bromo-4,5-dichlorobenzenecarbothioamide?
2-bromo-4,5-dichlorobenzenecarbothioamide has a molecular weight of 284.99 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dichlorobenzenecarbothioamide is sourced from PubChem (CID 134588977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).