3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide

C14H17BrN4S2 — CID 80511741

IUPAC3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide
SMILESCCc1nnc(NCc2cc(Br)cs2)c(C(N)=S)c1CC
InChIInChI=1S/C14H17BrN4S2/c1-3-10-11(4-2)18-19-14(12(10)13(16)20)17-6-9-5-8(15)7-21-9/h5,7H,3-4,6H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeySJYNYFVLHWFKEU-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.67
Rot. Bonds6

About 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide

3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide (PubChem CID 80511741) has the molecular formula C14H17BrN4S2 and a molecular weight of 385.36 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide
PubChem CID80511741
Molecular FormulaC14H17BrN4S2
Molecular Weight385.36 g/mol
Exact Mass384.01
IUPAC Name3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide
SMILESCCc1nnc(NCc2cc(Br)cs2)c(C(N)=S)c1CC
InChIInChI=1S/C14H17BrN4S2/c1-3-10-11(4-2)18-19-14(12(10)13(16)20)17-6-9-5-8(15)7-21-9/h5,7H,3-4,6H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeySJYNYFVLHWFKEU-UHFFFAOYSA-N
XLogP3.67
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.67
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

N-[(4-bromothiophen-2-yl)methyl]-5,6-diethyl-1,2,4-triazin-3-amine
CID 105362665
5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80512337
5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80595351
6-[(4-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64595488
N-[(4-bromothiophen-2-yl)methyl]-2-ethyl-6-hydrazinyl-5-methylpyrimidin-4-amine
CID 81007260
5,6-diethyl-3-(pyridin-3-ylamino)pyridazine-4-carbothioamide
CID 80510897
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106962364
4-N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80836890
N-[(4-bromothiophen-2-yl)methyl]-5-ethyl-1,3-thiazol-2-amine
CID 104599797
5-bromo-4-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80836657
4-N-[(4-bromothiophen-2-yl)methyl]-6-N-ethyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80837173
5,6-diethyl-3-(furan-2-ylmethylamino)pyridazine-4-carboxylic acid
CID 80516258

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide (CID 80511741) is 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide is CCc1nnc(NCc2cc(Br)cs2)c(C(N)=S)c1CC.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide?
The InChIKey is SJYNYFVLHWFKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S2/c1-3-10-11(4-2)18-19-14(12(10)13(16)20)17-6-9-5-8(15)7-21-9/h5,7H,3-4,6H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide?
3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide has a molecular weight of 385.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methylamino]-5,6-diethylpyridazine-4-carbothioamide is sourced from PubChem (CID 80511741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).