2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide

C12H9BrClNOS2 — CID 114322949

IUPAC2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCc1cc(Br)cs1
InChIInChI=1S/C12H9BrClNOS2/c13-7-4-8(18-6-7)5-16-10-3-1-2-9(14)11(10)12(15)17/h1-4,6H,5H2,(H2,15,17)
InChIKeyBHGXQNNLTKRLNQ-UHFFFAOYSA-N
MW362.70 g/mol
LogP4.38
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide

2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide (PubChem CID 114322949) has the molecular formula C12H9BrClNOS2 and a molecular weight of 362.70 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide
PubChem CID114322949
Molecular FormulaC12H9BrClNOS2
Molecular Weight362.70 g/mol
Exact Mass360.90
IUPAC Name2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCc1cc(Br)cs1
InChIInChI=1S/C12H9BrClNOS2/c13-7-4-8(18-6-7)5-16-10-3-1-2-9(14)11(10)12(15)17/h1-4,6H,5H2,(H2,15,17)
InChIKeyBHGXQNNLTKRLNQ-UHFFFAOYSA-N
XLogP4.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarboximidamide
CID 113277395
2-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile
CID 79032659
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
2-chloro-6-(cyclopropylmethoxy)benzenecarbothioamide
CID 62495370
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114319974
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide
CID 55079385

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide (CID 114322949) is 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide is NC(=S)c1c(Cl)cccc1OCc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide?
The InChIKey is BHGXQNNLTKRLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNOS2/c13-7-4-8(18-6-7)5-16-10-3-1-2-9(14)11(10)12(15)17/h1-4,6H,5H2,(H2,15,17).
What are the key properties of 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide?
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide has a molecular weight of 362.70 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 114322949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).