3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide

C13H12BrN3S — CID 82804317

IUPAC3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccccn2)c(Br)c1
InChIInChI=1S/C13H12BrN3S/c14-11-7-9(13(15)18)4-5-12(11)17-8-10-3-1-2-6-16-10/h1-7,17H,8H2,(H2,15,18)
InChIKeyUUWYCZGWUSJHRY-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.09
Rot. Bonds4

About 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide

3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide (PubChem CID 82804317) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
PubChem CID82804317
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccccn2)c(Br)c1
InChIInChI=1S/C13H12BrN3S/c14-11-7-9(13(15)18)4-5-12(11)17-8-10-3-1-2-6-16-10/h1-7,17H,8H2,(H2,15,18)
InChIKeyUUWYCZGWUSJHRY-UHFFFAOYSA-N
XLogP3.09
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide (CID 82804317) is 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2ccccn2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is UUWYCZGWUSJHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c14-11-7-9(13(15)18)4-5-12(11)17-8-10-3-1-2-6-16-10/h1-7,17H,8H2,(H2,15,18).
What are the key properties of 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide?
3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 322.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 82804317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).