2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide

C6H17Br2N5S2 — CID 56843715

IUPAC2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCNCCS/C(N)=N/[H]
InChIInChI=1S/C6H15N5S2.2BrH/c7-5(8)12-3-1-11-2-4-13-6(9)10;;/h11H,1-4H2,(H3,7,8)(H3,9,10);2*1H
InChIKeyXAIYCRQEGARZJQ-UHFFFAOYSA-N
MW383.18 g/mol
LogP0.99
Rot. Bonds6

About 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide

2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide (PubChem CID 56843715) has the molecular formula C6H17Br2N5S2 and a molecular weight of 383.18 g/mol. Its IUPAC name is 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide
PubChem CID56843715
Molecular FormulaC6H17Br2N5S2
Molecular Weight383.18 g/mol
Exact Mass380.93
IUPAC Name2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCNCCS/C(N)=N/[H]
InChIInChI=1S/C6H15N5S2.2BrH/c7-5(8)12-3-1-11-2-4-13-6(9)10;;/h11H,1-4H2,(H3,7,8)(H3,9,10);2*1H
InChIKeyXAIYCRQEGARZJQ-UHFFFAOYSA-N
XLogP0.99
TPSA111.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

Pseudourea, 2,2',2''-(nitrilotriethylene)tris(2-thio-, tetrahydrobromide
CID 199173
Pseudourea, 2-(2-(methylamino)ethyl)-2-thio-, dihydrobromide
CID 204334
Pseudourea, 2-(2-(ethylamino)ethyl)-2-thio-, dihydrobromide
CID 216940
Pseudourea, 2-(2-((2-aminoethyl)amino)ethyl)-2-thio-, dihydrobromide
CID 3062982
Pseudourea, 2,2'-((methylimino)diethylene)bis(2-thio-, trihydrobromide
CID 3063028
Pseudourea, 2,2'-(iminodiethylene)bis(2-thio-, trihydrobromide
CID 3063346
Pseudourea, 2,2'-((ethylimino)diethylene)bis(2-thio-, trihydrobromide
CID 3063375
(Methylazanediyl)di(ethane-2,1-diyl) dicarbamimidothioate--hydrogen chloride (1/3)
CID 10831329
2-(Ethylamino)ethyl carbamimidothioate
CID 216941
2-(2-Aminoethylamino)ethyl carbamimidothioate
CID 3062983
2-(2-Carbamimidoylsulfanylethylamino)ethyl carbamimidothioate
CID 3063347
Bis([amino(2-aminoethylsulfanyl)methylidene]azanium) dibromide
CID 23616116

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide?
The IUPAC name of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide (CID 56843715) is 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide?
The canonical SMILES for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCCNCCS/C(N)=N/[H].
What is the InChIKey of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide?
The InChIKey is XAIYCRQEGARZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5S2.2BrH/c7-5(8)12-3-1-11-2-4-13-6(9)10;;/h11H,1-4H2,(H3,7,8)(H3,9,10);2*1H.
What are the key properties of 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide?
2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide has a molecular weight of 383.18 g/mol, XLogP of 0.99, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 56843715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).