2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide

C12H20Br2N4S2 — CID 11957667

IUPAC2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCc1ccc(CCS/C(N)=N/[H])cc1
InChIInChI=1S/C12H18N4S2.2BrH/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16;;/h1-4H,5-8H2,(H3,13,14)(H3,15,16);2*1H
InChIKeyYRRYHMLYGVNPBW-UHFFFAOYSA-N
MW444.26 g/mol
LogP3.18
Rot. Bonds6

About 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide

2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide (PubChem CID 11957667) has the molecular formula C12H20Br2N4S2 and a molecular weight of 444.26 g/mol. Its IUPAC name is 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide.

Molecular Properties

Compound Name2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide
PubChem CID11957667
Molecular FormulaC12H20Br2N4S2
Molecular Weight444.26 g/mol
Exact Mass441.95
IUPAC Name2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide
SMILESBr.Br.[H]/N=C(\N)SCCc1ccc(CCS/C(N)=N/[H])cc1
InChIInChI=1S/C12H18N4S2.2BrH/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16;;/h1-4H,5-8H2,(H3,13,14)(H3,15,16);2*1H
InChIKeyYRRYHMLYGVNPBW-UHFFFAOYSA-N
XLogP3.18
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 53.18
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'}

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Related Compounds

S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1337
S-Benzylthiuronium chloride
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S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1331
(1,4-Phenylene)bis(methylene) dicarbamimidothioate
CID 82645
(2,5-Dimethylbenzene-1,4-Diyl)dimethanediyl Bis(N-Carbamimidoylcarbamimidothioate)
CID 9543473
(4-Methylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
CID 12526770
(4-Cyanophenyl)methyl carbamimidothioate;hydrobromide
CID 49866094
Benzyl Carbamimidothioate
CID 5138
(((3-Methylphenyl)methyl)sulfanyl)methanimidamide
CID 2525976
3-({[(3-{[(Carbamimidamidomethanimidoyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995625
1,3-PBIT dihydrobromide
CID 23640919
[3-(Carbamimidoylsulfanylmethyl)-2,4,6-trimethylphenyl]methyl carbamimidothioate
CID 116334

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide?
The IUPAC name of 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide (CID 11957667) is 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide.
What is the SMILES notation for 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide?
The canonical SMILES for 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide is Br.Br.[H]/N=C(\N)SCCc1ccc(CCS/C(N)=N/[H])cc1.
What is the InChIKey of 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide?
The InChIKey is YRRYHMLYGVNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2.2BrH/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16;;/h1-4H,5-8H2,(H3,13,14)(H3,15,16);2*1H.
What are the key properties of 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide?
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide has a molecular weight of 444.26 g/mol, XLogP of 3.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;dihydrobromide is sourced from PubChem (CID 11957667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).