2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate

C12H24N4S2 — CID 170226309

IUPAC2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCC(CCS/C(N)=N/[H])CC1
InChIInChI=1S/C12H24N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h9-10H,1-8H2,(H3,13,14)(H3,15,16)
InChIKeyAKDQOVDNDYLPPP-UHFFFAOYSA-N
MW288.49 g/mol
LogP2.83
Rot. Bonds6

About 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate

2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate (PubChem CID 170226309) has the molecular formula C12H24N4S2 and a molecular weight of 288.49 g/mol. Its IUPAC name is 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate
PubChem CID170226309
Molecular FormulaC12H24N4S2
Molecular Weight288.49 g/mol
Exact Mass288.14
IUPAC Name2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCC(CCS/C(N)=N/[H])CC1
InChIInChI=1S/C12H24N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h9-10H,1-8H2,(H3,13,14)(H3,15,16)
InChIKeyAKDQOVDNDYLPPP-UHFFFAOYSA-N
XLogP2.83
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 52.83
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-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate (CID 170226309) is 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCC1CCC(CCS/C(N)=N/[H])CC1.
What is the InChIKey of 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate?
The InChIKey is AKDQOVDNDYLPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h9-10H,1-8H2,(H3,13,14)(H3,15,16).
What are the key properties of 2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate?
2-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]ethyl carbamimidothioate has a molecular weight of 288.49 g/mol, XLogP of 2.83, 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)cyclohexyl]ethyl carbamimidothioate is sourced from PubChem (CID 170226309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).