[4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide

C10H16Br2N4S — CID 45261138

IUPAC[4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1ccc(/N=C(\C)N)cc1
InChIInChI=1S/C10H14N4S.2BrH/c1-7(11)14-9-4-2-8(3-5-9)6-15-10(12)13;;/h2-5H,6H2,1H3,(H2,11,14)(H3,12,13);2*1H
InChIKeyDBVDAXVZQPZSCO-UHFFFAOYSA-N
MW384.14 g/mol
LogP2.98
Rot. Bonds3

About [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide

[4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide (PubChem CID 45261138) has the molecular formula C10H16Br2N4S and a molecular weight of 384.14 g/mol. Its IUPAC name is [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name[4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide
PubChem CID45261138
Molecular FormulaC10H16Br2N4S
Molecular Weight384.14 g/mol
Exact Mass381.95
IUPAC Name[4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCc1ccc(/N=C(\C)N)cc1
InChIInChI=1S/C10H14N4S.2BrH/c1-7(11)14-9-4-2-8(3-5-9)6-15-10(12)13;;/h2-5H,6H2,1H3,(H2,11,14)(H3,12,13);2*1H
InChIKeyDBVDAXVZQPZSCO-UHFFFAOYSA-N
XLogP2.98
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide?
The IUPAC name of [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide (CID 45261138) is [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide?
The canonical SMILES for [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCc1ccc(/N=C(\C)N)cc1.
What is the InChIKey of [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide?
The InChIKey is DBVDAXVZQPZSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S.2BrH/c1-7(11)14-9-4-2-8(3-5-9)6-15-10(12)13;;/h2-5H,6H2,1H3,(H2,11,14)(H3,12,13);2*1H.
What are the key properties of [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide?
[4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide has a molecular weight of 384.14 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethylideneamino)phenyl]methyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 45261138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).