(4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide

C7H16Br2N4S2 — CID 131874736

IUPAC(4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCC=C(C)CS/C(N)=N/[H]
InChIInChI=1S/C7H14N4S2.2BrH/c1-5(4-13-7(10)11)2-3-12-6(8)9;;/h2H,3-4H2,1H3,(H3,8,9)(H3,10,11);2*1H
InChIKeySEZNLEHBRABUQW-UHFFFAOYSA-N
MW380.18 g/mol
LogP2.34
Rot. Bonds4

About (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide

(4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide (PubChem CID 131874736) has the molecular formula C7H16Br2N4S2 and a molecular weight of 380.18 g/mol. Its IUPAC name is (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name(4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide
PubChem CID131874736
Molecular FormulaC7H16Br2N4S2
Molecular Weight380.18 g/mol
Exact Mass377.92
IUPAC Name(4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCC=C(C)CS/C(N)=N/[H]
InChIInChI=1S/C7H14N4S2.2BrH/c1-5(4-13-7(10)11)2-3-12-6(8)9;;/h2H,3-4H2,1H3,(H3,8,9)(H3,10,11);2*1H
InChIKeySEZNLEHBRABUQW-UHFFFAOYSA-N
XLogP2.34
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydrazinylideneethyl carbamimidothioate
CID 171036739
[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate
CID 67025440
[(E)-4-methyliminobut-2-enyl] carbamimidothioate
CID 126757562
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
[2-oxo-2-(propan-2-ylamino)ethyl] carbamimidothioate
CID 65212140
S-(2-amino-2-iminoethyl) ethanethioate
CID 163906156
[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate
CID 65212148
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
2,2-dimethoxyethyl carbamimidothioate
CID 81090659
propan-2-yloxymethyl carbamimidothioate
CID 55288893
methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide
CID 71456452

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide?
The IUPAC name of (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide (CID 131874736) is (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide.
What is the SMILES notation for (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide?
The canonical SMILES for (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCC=C(C)CS/C(N)=N/[H].
What is the InChIKey of (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide?
The InChIKey is SEZNLEHBRABUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S2.2BrH/c1-5(4-13-7(10)11)2-3-12-6(8)9;;/h2H,3-4H2,1H3,(H3,8,9)(H3,10,11);2*1H.
What are the key properties of (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide?
(4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide has a molecular weight of 380.18 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide is sourced from PubChem (CID 131874736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).