2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate

C12H18N4S2 — CID 1331

IUPAC2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1cccc(CCS/C(N)=N/[H])c1
InChIInChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
InChIKeyYEUSLPIIQGZHQB-UHFFFAOYSA-N
MW282.44 g/mol
LogP2.02
Rot. Bonds6

About 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate

2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate (PubChem CID 1331) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate
PubChem CID1331
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1cccc(CCS/C(N)=N/[H])c1
InChIInChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
InChIKeyYEUSLPIIQGZHQB-UHFFFAOYSA-N
XLogP2.02
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 52.02
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'}

Analyze 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1337
S-Benzylthiuronium chloride
CID 10852
1,4-PBIT dihydrobromide
CID 11957667
(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
Benzyl Carbamimidothioate
CID 5138
Amino(benzylsulfanyl)methaniminium chloride
CID 2765856
(((3-Methylphenyl)methyl)sulfanyl)methanimidamide
CID 2525976
3-({[(3-{[(Carbamimidamidomethanimidoyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995625
1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
CID 9543472
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate?
The IUPAC name of 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate (CID 1331) is 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCc1cccc(CCS/C(N)=N/[H])c1.
What is the InChIKey of 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate?
The InChIKey is YEUSLPIIQGZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16).
What are the key properties of 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate?
2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate has a molecular weight of 282.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate is sourced from PubChem (CID 1331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).