3-aminopropyl carbamimidothioate;hydrobromide

C4H12BrN3S — CID 54605684

IUPAC3-aminopropyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCCN
InChIInChI=1S/C4H11N3S.BrH/c5-2-1-3-8-4(6)7;/h1-3,5H2,(H3,6,7);1H
InChIKeyFPWVLBKDRAMCGF-UHFFFAOYSA-N
MW214.13 g/mol
LogP0.54
Rot. Bonds3

About 3-aminopropyl carbamimidothioate;hydrobromide

3-aminopropyl carbamimidothioate;hydrobromide (PubChem CID 54605684) has the molecular formula C4H12BrN3S and a molecular weight of 214.13 g/mol. Its IUPAC name is 3-aminopropyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name3-aminopropyl carbamimidothioate;hydrobromide
PubChem CID54605684
Molecular FormulaC4H12BrN3S
Molecular Weight214.13 g/mol
Exact Mass212.99
IUPAC Name3-aminopropyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCCCN
InChIInChI=1S/C4H11N3S.BrH/c5-2-1-3-8-4(6)7;/h1-3,5H2,(H3,6,7);1H
InChIKeyFPWVLBKDRAMCGF-UHFFFAOYSA-N
XLogP0.54
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl carbamimidothioate;hydrobromide?
The IUPAC name of 3-aminopropyl carbamimidothioate;hydrobromide (CID 54605684) is 3-aminopropyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 3-aminopropyl carbamimidothioate;hydrobromide?
The canonical SMILES for 3-aminopropyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCCCN.
What is the InChIKey of 3-aminopropyl carbamimidothioate;hydrobromide?
The InChIKey is FPWVLBKDRAMCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3S.BrH/c5-2-1-3-8-4(6)7;/h1-3,5H2,(H3,6,7);1H.
What are the key properties of 3-aminopropyl carbamimidothioate;hydrobromide?
3-aminopropyl carbamimidothioate;hydrobromide has a molecular weight of 214.13 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 54605684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).