2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide

C13H16BrNOS2 — CID 107032840

IUPAC2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCS1)c1cc(S)ccc1Br
InChIInChI=1S/C13H16BrNOS2/c14-12-5-4-9(17)7-11(12)13(16)15-8-10-3-1-2-6-18-10/h4-5,7,10,17H,1-3,6,8H2,(H,15,16)
InChIKeySOTVJGKOKWHMBB-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.75
Rot. Bonds3

About 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide

2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide (PubChem CID 107032840) has the molecular formula C13H16BrNOS2 and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide
PubChem CID107032840
Molecular FormulaC13H16BrNOS2
Molecular Weight346.32 g/mol
Exact Mass344.99
IUPAC Name2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCCS1)c1cc(S)ccc1Br
InChIInChI=1S/C13H16BrNOS2/c14-12-5-4-9(17)7-11(12)13(16)15-8-10-3-1-2-6-18-10/h4-5,7,10,17H,1-3,6,8H2,(H,15,16)
InChIKeySOTVJGKOKWHMBB-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027005
5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963
2-iodo-N-(thian-2-ylmethyl)benzamide
CID 80600117
5-bromo-4-methyl-N-(thian-2-ylmethyl)thiophene-2-carboxamide
CID 80600317
2-fluoro-3-methyl-N-(thian-2-ylmethyl)benzamide
CID 81482286
2-bromo-N-(thiolan-2-ylmethyl)furan-3-carboxamide
CID 106854161
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014
2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
CID 107036030
2,4-dihydroxy-N-(thiolan-2-ylmethyl)benzamide
CID 103750362
3-bromo-5-chloro-N-(thian-2-ylmethyl)benzamide
CID 114020072
2-(propan-2-ylamino)-N-(thian-2-ylmethyl)benzamide
CID 80612321
5-bromo-N-[[(2S)-thiolan-2-yl]methyl]thiophene-2-carboxamide
CID 97079031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide?
The IUPAC name of 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide (CID 107032840) is 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide is O=C(NCC1CCCCS1)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide?
The InChIKey is SOTVJGKOKWHMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS2/c14-12-5-4-9(17)7-11(12)13(16)15-8-10-3-1-2-6-18-10/h4-5,7,10,17H,1-3,6,8H2,(H,15,16).
What are the key properties of 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide?
2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide has a molecular weight of 346.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide is sourced from PubChem (CID 107032840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).