3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate

C13H26N4S2 — CID 170226330

IUPAC3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCC1CCC(CCS/C(N)=N/[H])CC1
InChIInChI=1S/C13H26N4S2/c14-12(15)18-8-1-2-10-3-5-11(6-4-10)7-9-19-13(16)17/h10-11H,1-9H2,(H3,14,15)(H3,16,17)
InChIKeyZVPSFMKTIXITHU-UHFFFAOYSA-N
MW302.51 g/mol
LogP3.22
Rot. Bonds7

About 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate

3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate (PubChem CID 170226330) has the molecular formula C13H26N4S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate.

Molecular Properties

Compound Name3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate
PubChem CID170226330
Molecular FormulaC13H26N4S2
Molecular Weight302.51 g/mol
Exact Mass302.16
IUPAC Name3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCC1CCC(CCS/C(N)=N/[H])CC1
InChIInChI=1S/C13H26N4S2/c14-12(15)18-8-1-2-10-3-5-11(6-4-10)7-9-19-13(16)17/h10-11H,1-9H2,(H3,14,15)(H3,16,17)
InChIKeyZVPSFMKTIXITHU-UHFFFAOYSA-N
XLogP3.22
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate?
The IUPAC name of 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate (CID 170226330) is 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate.
What is the SMILES notation for 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate?
The canonical SMILES for 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate is [H]/N=C(\N)SCCCC1CCC(CCS/C(N)=N/[H])CC1.
What is the InChIKey of 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate?
The InChIKey is ZVPSFMKTIXITHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S2/c14-12(15)18-8-1-2-10-3-5-11(6-4-10)7-9-19-13(16)17/h10-11H,1-9H2,(H3,14,15)(H3,16,17).
What are the key properties of 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate?
3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate has a molecular weight of 302.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carbamimidoylsulfanylethyl)cyclohexyl]propyl carbamimidothioate is sourced from PubChem (CID 170226330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).