6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide

C17H18BrNOS — CID 115749078

IUPAC6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
SMILESO=C(NCC1CCSCC1)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H18BrNOS/c18-16-4-3-13-9-15(2-1-14(13)10-16)17(20)19-11-12-5-7-21-8-6-12/h1-4,9-10,12H,5-8,11H2,(H,19,20)
InChIKeyOSALKMMAPNXRHX-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.48
Rot. Bonds3

About 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide

6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide (PubChem CID 115749078) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
PubChem CID115749078
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide
SMILESO=C(NCC1CCSCC1)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H18BrNOS/c18-16-4-3-13-9-15(2-1-14(13)10-16)17(20)19-11-12-5-7-21-8-6-12/h1-4,9-10,12H,5-8,11H2,(H,19,20)
InChIKeyOSALKMMAPNXRHX-UHFFFAOYSA-N
XLogP4.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-N-(cyclohexylmethyl)naphthalene-2-carboxamide
CID 115353943
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380
6-bromo-N-[(2-hydroxycyclopentyl)methyl]naphthalene-2-carboxamide
CID 115283344
6-bromo-N-[(2-chlorocyclopentyl)methyl]naphthalene-2-carboxamide
CID 115354542
4-(aminomethyl)-N-(thian-4-ylmethyl)benzamide
CID 113264057
2-chloro-N-(thian-4-ylmethyl)pyridine-4-carboxamide
CID 115625144
3-amino-6-bromo-N-(thian-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908127
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide
CID 103889926
5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107303210
6-bromo-N-(2,2,2-trifluoroethyl)naphthalene-2-carboxamide
CID 115283099

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide?
The IUPAC name of 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide (CID 115749078) is 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide?
The canonical SMILES for 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide is O=C(NCC1CCSCC1)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide?
The InChIKey is OSALKMMAPNXRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c18-16-4-3-13-9-15(2-1-14(13)10-16)17(20)19-11-12-5-7-21-8-6-12/h1-4,9-10,12H,5-8,11H2,(H,19,20).
What are the key properties of 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide?
6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide has a molecular weight of 364.31 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(thian-4-ylmethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 115749078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).