5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine

C10H14BrN3OS — CID 103518484

IUPAC5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine
SMILESNc1cncc(Br)c1NC1CCS(=O)CC1
InChIInChI=1S/C10H14BrN3OS/c11-8-5-13-6-9(12)10(8)14-7-1-3-16(15)4-2-7/h5-7H,1-4,12H2,(H,13,14)
InChIKeyJJEITMPIFCEATM-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.75
Rot. Bonds2

About 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine

5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine (PubChem CID 103518484) has the molecular formula C10H14BrN3OS and a molecular weight of 304.21 g/mol. Its IUPAC name is 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine
PubChem CID103518484
Molecular FormulaC10H14BrN3OS
Molecular Weight304.21 g/mol
Exact Mass303.00
IUPAC Name5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine
SMILESNc1cncc(Br)c1NC1CCS(=O)CC1
InChIInChI=1S/C10H14BrN3OS/c11-8-5-13-6-9(12)10(8)14-7-1-3-16(15)4-2-7/h5-7H,1-4,12H2,(H,13,14)
InChIKeyJJEITMPIFCEATM-UHFFFAOYSA-N
XLogP1.75
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-cycloheptylpyridine-3,4-diamine
CID 103517668
4-[(3-amino-5-bromo-4-pyridinyl)amino]cyclohexan-1-ol
CID 103517535
5-bromo-4-N-cyclopent-3-en-1-ylpyridine-3,4-diamine
CID 103518477
3,5-dibromo-N-cyclopropylpyridin-4-amine
CID 130831793
5-bromo-4-N-(cyclopropylmethyl)pyridine-3,4-diamine
CID 103517534
3,4-difluoro-2-N-(1-oxothian-4-yl)benzene-1,2-diamine
CID 113479698
5-bromo-4-N-(2,2-dimethylcyclohexyl)pyridine-3,4-diamine
CID 103518309
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
CID 103519286
1-oxo-N-(2,4,6-trichlorophenyl)thian-4-amine
CID 54981949
3-bromo-5-nitro-N-(thian-4-yl)pyridin-4-amine
CID 113343669
3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
CID 103519265
3-N-ethyl-5-N-(1-oxothian-4-yl)pyridine-3,5-diamine
CID 113480725

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine (CID 103518484) is 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine is Nc1cncc(Br)c1NC1CCS(=O)CC1.
What is the InChIKey of 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine?
The InChIKey is JJEITMPIFCEATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3OS/c11-8-5-13-6-9(12)10(8)14-7-1-3-16(15)4-2-7/h5-7H,1-4,12H2,(H,13,14).
What are the key properties of 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine?
5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine has a molecular weight of 304.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(1-oxothian-4-yl)pyridine-3,4-diamine is sourced from PubChem (CID 103518484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).