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

C11H22N4S2 — CID 170226313

IUPAC2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCC(CS/C(N)=N/[H])CC1
InChIInChI=1S/C11H22N4S2/c12-10(13)16-6-5-8-1-3-9(4-2-8)7-17-11(14)15/h8-9H,1-7H2,(H3,12,13)(H3,14,15)
InChIKeyMRGHLCDTFJTGFV-UHFFFAOYSA-N
MW274.46 g/mol
LogP2.44
Rot. Bonds5

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

2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate (PubChem CID 170226313) has the molecular formula C11H22N4S2 and a molecular weight of 274.46 g/mol. Its IUPAC name is 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate
PubChem CID170226313
Molecular FormulaC11H22N4S2
Molecular Weight274.46 g/mol
Exact Mass274.13
IUPAC Name2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCC1CCC(CS/C(N)=N/[H])CC1
InChIInChI=1S/C11H22N4S2/c12-10(13)16-6-5-8-1-3-9(4-2-8)7-17-11(14)15/h8-9H,1-7H2,(H3,12,13)(H3,14,15)
InChIKeyMRGHLCDTFJTGFV-UHFFFAOYSA-N
XLogP2.44
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.46
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate (CID 170226313) is 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCC1CCC(CS/C(N)=N/[H])CC1.
What is the InChIKey of 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate?
The InChIKey is MRGHLCDTFJTGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S2/c12-10(13)16-6-5-8-1-3-9(4-2-8)7-17-11(14)15/h8-9H,1-7H2,(H3,12,13)(H3,14,15).
What are the key properties of 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate?
2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate has a molecular weight of 274.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carbamimidoylsulfanylmethyl)cyclohexyl]ethyl carbamimidothioate is sourced from PubChem (CID 170226313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).