3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide

C10H9BrN4S2 — CID 80511772

IUPAC3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCc1ccc(Br)s1
InChIInChI=1S/C10H9BrN4S2/c11-8-2-1-6(17-8)5-13-10-7(9(12)16)3-4-14-15-10/h1-4H,5H2,(H2,12,16)(H,13,15)
InChIKeyQBVDNVXOWXESGW-UHFFFAOYSA-N
MW329.25 g/mol
LogP2.55
Rot. Bonds4

About 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide

3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide (PubChem CID 80511772) has the molecular formula C10H9BrN4S2 and a molecular weight of 329.25 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide
PubChem CID80511772
Molecular FormulaC10H9BrN4S2
Molecular Weight329.25 g/mol
Exact Mass327.95
IUPAC Name3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCc1ccc(Br)s1
InChIInChI=1S/C10H9BrN4S2/c11-8-2-1-6(17-8)5-13-10-7(9(12)16)3-4-14-15-10/h1-4H,5H2,(H2,12,16)(H,13,15)
InChIKeyQBVDNVXOWXESGW-UHFFFAOYSA-N
XLogP2.55
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methyl-1,3-thiazol-5-yl)methylamino]pyridazine-4-carbothioamide
CID 80511243
3-[(4-chlorophenyl)methylamino]pyridazine-4-carbothioamide
CID 80512063
3-(2,2-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
3-[(3-methyl-4-pyridinyl)methylamino]pyridazine-4-carbothioamide
CID 114700515
6-[(5-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64595487
3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide
CID 80510898
3-(pentylamino)pyridazine-4-carbothioamide
CID 80510880
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carbothioamide
CID 104761839
3-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carbothioamide
CID 80511799
N-[(5-bromothiophen-2-yl)methyl]-3-methylpyrazin-2-amine
CID 83063898
3-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridazine-4-carbothioamide
CID 114139207
4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054915

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide (CID 80511772) is 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide is NC(=S)c1ccnnc1NCc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide?
The InChIKey is QBVDNVXOWXESGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4S2/c11-8-2-1-6(17-8)5-13-10-7(9(12)16)3-4-14-15-10/h1-4H,5H2,(H2,12,16)(H,13,15).
What are the key properties of 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide?
3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide has a molecular weight of 329.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).