[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine

C10H17BrN4S+2 — CID 8007592

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine
SMILESNC(N)=[N+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C10H15BrN4S/c11-9-2-1-8(16-9)7-14-3-5-15(6-4-14)10(12)13/h1-2H,3-7H2,(H3,12,13)/p+2
InChIKeyFCUJORAHAWWONK-UHFFFAOYSA-P
MW305.24 g/mol
LogP-0.81
Rot. Bonds2

About [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine

[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine (PubChem CID 8007592) has the molecular formula C10H17BrN4S+2 and a molecular weight of 305.24 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine
PubChem CID8007592
Molecular FormulaC10H17BrN4S+2
Molecular Weight305.24 g/mol
Exact Mass304.03
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine
SMILESNC(N)=[N+]1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C10H15BrN4S/c11-9-2-1-8(16-9)7-14-3-5-15(6-4-14)10(12)13/h1-2H,3-7H2,(H3,12,13)/p+2
InChIKeyFCUJORAHAWWONK-UHFFFAOYSA-P
XLogP-0.81
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258870
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
2-[[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8617987
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
[(2S)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9184645
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8618061
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
CID 8624052
methyl N-[(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanoyl]carbamate
CID 8618234
2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 9258930
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9357362
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone
CID 8624028

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine (CID 8007592) is [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine is NC(N)=[N+]1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine?
The InChIKey is FCUJORAHAWWONK-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H15BrN4S/c11-9-2-1-8(16-9)7-14-3-5-15(6-4-14)10(12)13/h1-2H,3-7H2,(H3,12,13)/p+2.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine?
[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine has a molecular weight of 305.24 g/mol, XLogP of -0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-ylidene]methanediamine is sourced from PubChem (CID 8007592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).