methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate

C27H48N4S2 — CID 176547661

IUPACmethyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate
SMILESC=CCC(CC)CCN/C(=N/CCCCCN/C(=N/C12CC3CC(CC(C3)C1)C2)SC)SC
InChIInChI=1S/C27H48N4S2/c1-5-10-21(6-2)11-14-30-25(32-3)28-12-8-7-9-13-29-26(33-4)31-27-18-22-15-23(19-27)17-24(16-22)20-27/h5,21-24H,1,6-20H2,2-4H3,(H,28,30)(H,29,31)
InChIKeyNHCKARWTOOFRFJ-UHFFFAOYSA-N
MW492.84 g/mol
LogP6.74
Rot. Bonds13

About methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate

methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate (PubChem CID 176547661) has the molecular formula C27H48N4S2 and a molecular weight of 492.84 g/mol. Its IUPAC name is methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate
PubChem CID176547661
Molecular FormulaC27H48N4S2
Molecular Weight492.84 g/mol
Exact Mass492.33
IUPAC Namemethyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate
SMILESC=CCC(CC)CCN/C(=N/CCCCCN/C(=N/C12CC3CC(CC(C3)C1)C2)SC)SC
InChIInChI=1S/C27H48N4S2/c1-5-10-21(6-2)11-14-30-25(32-3)28-12-8-7-9-13-29-26(33-4)31-27-18-22-15-23(19-27)17-24(16-22)20-27/h5,21-24H,1,6-20H2,2-4H3,(H,28,30)(H,29,31)
InChIKeyNHCKARWTOOFRFJ-UHFFFAOYSA-N
XLogP6.74
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 56.74
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate?
The IUPAC name of methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate (CID 176547661) is methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate.
What is the SMILES notation for methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate?
The canonical SMILES for methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate is C=CCC(CC)CCN/C(=N/CCCCCN/C(=N/C12CC3CC(CC(C3)C1)C2)SC)SC.
What is the InChIKey of methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate?
The InChIKey is NHCKARWTOOFRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4S2/c1-5-10-21(6-2)11-14-30-25(32-3)28-12-8-7-9-13-29-26(33-4)31-27-18-22-15-23(19-27)17-24(16-22)20-27/h5,21-24H,1,6-20H2,2-4H3,(H,28,30)(H,29,31).
What are the key properties of methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate?
methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate has a molecular weight of 492.84 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(1-adamantyl)-N-[5-[[(3-ethylhex-5-enylamino)-methylsulfanylmethylidene]amino]pentyl]carbamimidothioate is sourced from PubChem (CID 176547661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).