3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide

C13H15BrClNOS — CID 114020072

IUPAC3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCS1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H15BrClNOS/c14-10-5-9(6-11(15)7-10)13(17)16-8-12-3-1-2-4-18-12/h5-7,12H,1-4,8H2,(H,16,17)
InChIKeyGMBHFGFZCWJGTL-UHFFFAOYSA-N
MW348.69 g/mol
LogP4.12
Rot. Bonds3

About 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide

3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide (PubChem CID 114020072) has the molecular formula C13H15BrClNOS and a molecular weight of 348.69 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
PubChem CID114020072
Molecular FormulaC13H15BrClNOS
Molecular Weight348.69 g/mol
Exact Mass346.97
IUPAC Name3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCS1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H15BrClNOS/c14-10-5-9(6-11(15)7-10)13(17)16-8-12-3-1-2-4-18-12/h5-7,12H,1-4,8H2,(H,16,17)
InChIKeyGMBHFGFZCWJGTL-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
2-chloro-6-hydrazinyl-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80612695
3-bromo-5-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 103827007
5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963
3,5-difluoro-4-(methylamino)-N-(thian-2-ylmethyl)benzamide
CID 80612937
3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 103827085
3-bromo-N-[(3-bromocyclohexyl)methyl]-5-chlorobenzamide
CID 106133086
3-bromo-5-chloro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 107939665
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014
3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
2-chloro-6-(ethylamino)-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 80586203

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide (CID 114020072) is 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide is O=C(NCC1CCCCS1)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide?
The InChIKey is GMBHFGFZCWJGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNOS/c14-10-5-9(6-11(15)7-10)13(17)16-8-12-3-1-2-4-18-12/h5-7,12H,1-4,8H2,(H,16,17).
What are the key properties of 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide?
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide has a molecular weight of 348.69 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide is sourced from PubChem (CID 114020072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).