O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate

C20H38N2O2S2 — CID 118660472

IUPACO-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate
SMILESCCCCOC(=S)C(N)C1(C)CC(NC(=O)SCCCC)CC(C)(C)C1
InChIInChI=1S/C20H38N2O2S2/c1-6-8-10-24-17(25)16(21)20(5)13-15(12-19(3,4)14-20)22-18(23)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,22,23)
InChIKeySDEDASXIURLDBU-UHFFFAOYSA-N
MW402.67 g/mol
LogP5.29
Rot. Bonds9

About O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate

O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate (PubChem CID 118660472) has the molecular formula C20H38N2O2S2 and a molecular weight of 402.67 g/mol. Its IUPAC name is O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate.

Molecular Properties

Compound NameO-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate
PubChem CID118660472
Molecular FormulaC20H38N2O2S2
Molecular Weight402.67 g/mol
Exact Mass402.24
IUPAC NameO-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate
SMILESCCCCOC(=S)C(N)C1(C)CC(NC(=O)SCCCC)CC(C)(C)C1
InChIInChI=1S/C20H38N2O2S2/c1-6-8-10-24-17(25)16(21)20(5)13-15(12-19(3,4)14-20)22-18(23)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,22,23)
InChIKeySDEDASXIURLDBU-UHFFFAOYSA-N
XLogP5.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate?
The IUPAC name of O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate (CID 118660472) is O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate.
What is the SMILES notation for O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate?
The canonical SMILES for O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate is CCCCOC(=S)C(N)C1(C)CC(NC(=O)SCCCC)CC(C)(C)C1.
What is the InChIKey of O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate?
The InChIKey is SDEDASXIURLDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O2S2/c1-6-8-10-24-17(25)16(21)20(5)13-15(12-19(3,4)14-20)22-18(23)26-11-9-7-2/h15-16H,6-14,21H2,1-5H3,(H,22,23).
What are the key properties of O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate?
O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate has a molecular weight of 402.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate is sourced from PubChem (CID 118660472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).