O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate

C18H36N2O2S2 — CID 146602956

IUPACO-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate
SMILESCC(C)(C)NC(=S)OC(C)(C)CCC(C)(C)NC(=O)SC(C)(C)C
InChIInChI=1S/C18H36N2O2S2/c1-15(2,3)20-14(23)22-18(9,10)12-11-17(7,8)19-13(21)24-16(4,5)6/h11-12H2,1-10H3,(H,19,21)(H,20,23)
InChIKeyWKPVCGIQZLQCHX-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.25
Rot. Bonds5

About O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate

O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate (PubChem CID 146602956) has the molecular formula C18H36N2O2S2 and a molecular weight of 376.63 g/mol. Its IUPAC name is O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate.

Molecular Properties

Compound NameO-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate
PubChem CID146602956
Molecular FormulaC18H36N2O2S2
Molecular Weight376.63 g/mol
Exact Mass376.22
IUPAC NameO-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate
SMILESCC(C)(C)NC(=S)OC(C)(C)CCC(C)(C)NC(=O)SC(C)(C)C
InChIInChI=1S/C18H36N2O2S2/c1-15(2,3)20-14(23)22-18(9,10)12-11-17(7,8)19-13(21)24-16(4,5)6/h11-12H2,1-10H3,(H,19,21)(H,20,23)
InChIKeyWKPVCGIQZLQCHX-UHFFFAOYSA-N
XLogP5.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;S-(2,5,5-trimethylhexan-2-yl) N-(2,5,5,6-tetramethylheptan-2-yl)carbamothioate
CID 142299967
N-[5-[3-(tert-butylamino)-3-oxopropyl]sulfanyl-2,5-dimethylhexan-2-yl]-3-tert-butylsulfanylpropanamide
CID 134565070
(3-amino-3-sulfanylidenepropyl) N-tert-butylcarbamate
CID 142744871
(2-methyl-4-oxobutan-2-yl) N-tert-butylcarbamate
CID 175238787
[6-(tert-butylamino)-2,5,5-trimethyl-6-oxohexan-2-yl] 2-ethyl-2-methylbutanoate
CID 123518152
N-tert-butyl-5-(tert-butylcarbamoylamino)-2,2,5-trimethylhexanamide
CID 139447381
S-tert-butyl N-propylcarbamothioate
CID 130013101
[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl] N-tert-butylcarbamate
CID 142755204
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
[5-(2-aminoethoxy)-2,5-dimethylhexan-2-yl]carbamic acid
CID 175166936
CID 174301773
CID 174301773
2,2-dimethylpropyl N-tert-butylcarbamate
CID 11171443

Frequently Asked Questions

What is the IUPAC name of O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate?
The IUPAC name of O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate (CID 146602956) is O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate.
What is the SMILES notation for O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate?
The canonical SMILES for O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate is CC(C)(C)NC(=S)OC(C)(C)CCC(C)(C)NC(=O)SC(C)(C)C.
What is the InChIKey of O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate?
The InChIKey is WKPVCGIQZLQCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2S2/c1-15(2,3)20-14(23)22-18(9,10)12-11-17(7,8)19-13(21)24-16(4,5)6/h11-12H2,1-10H3,(H,19,21)(H,20,23).
What are the key properties of O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate?
O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate has a molecular weight of 376.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[5-(tert-butylsulfanylcarbonylamino)-2,5-dimethylhexan-2-yl] N-tert-butylcarbamothioate is sourced from PubChem (CID 146602956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).