5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide

C18H14BrN3OS — CID 1048047

IUPAC5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide
SMILESO=C(NC(=S)NCc1cccnc1)c1cccc2c(Br)cccc12
InChIInChI=1S/C18H14BrN3OS/c19-16-8-2-5-13-14(16)6-1-7-15(13)17(23)22-18(24)21-11-12-4-3-9-20-10-12/h1-10H,11H2,(H2,21,22,23,24)
InChIKeySQVMRIGYMGAXPU-UHFFFAOYSA-N
MW400.30 g/mol
LogP3.80
Rot. Bonds3

About 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide

5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide (PubChem CID 1048047) has the molecular formula C18H14BrN3OS and a molecular weight of 400.30 g/mol. Its IUPAC name is 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide
PubChem CID1048047
Molecular FormulaC18H14BrN3OS
Molecular Weight400.30 g/mol
Exact Mass399.00
IUPAC Name5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide
SMILESO=C(NC(=S)NCc1cccnc1)c1cccc2c(Br)cccc12
InChIInChI=1S/C18H14BrN3OS/c19-16-8-2-5-13-14(16)6-1-7-15(13)17(23)22-18(24)21-11-12-4-3-9-20-10-12/h1-10H,11H2,(H2,21,22,23,24)
InChIKeySQVMRIGYMGAXPU-UHFFFAOYSA-N
XLogP3.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 2995794
3-bromo-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 107517841
2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
CID 17199820
2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 741479
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
2-(5-bromo-3-pyridinyl)-N-(pyridin-3-ylmethyl)acetamide
CID 142612479
1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 23822085
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-bromo-N-[(Z)-1-(3-fluorophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292082
N-(benzylcarbamothioyl)-2-methoxy-3-methylbenzamide
CID 17100458
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide (CID 1048047) is 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide is O=C(NC(=S)NCc1cccnc1)c1cccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide?
The InChIKey is SQVMRIGYMGAXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3OS/c19-16-8-2-5-13-14(16)6-1-7-15(13)17(23)22-18(24)21-11-12-4-3-9-20-10-12/h1-10H,11H2,(H2,21,22,23,24).
What are the key properties of 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide?
5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide has a molecular weight of 400.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(pyridin-3-ylmethylcarbamothioyl)naphthalene-1-carboxamide is sourced from PubChem (CID 1048047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).