carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate

C19H32N2O3S2 — CID 88806168

IUPACcarbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.NC(=O)S
InChIInChI=1S/C18H29NO2S.CH3NOS/c1-17(2,3)13-9-12(11-21-16(22)19(7)8)15(20)14(10-13)18(4,5)6;2-1(3)4/h9-10,20H,11H2,1-8H3;(H3,2,3,4)
InChIKeyJTTZQDTVXFWEQU-UHFFFAOYSA-N
MW400.61 g/mol
LogP4.35
Rot. Bonds2

About carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate

carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate (PubChem CID 88806168) has the molecular formula C19H32N2O3S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate
PubChem CID88806168
Molecular FormulaC19H32N2O3S2
Molecular Weight400.61 g/mol
Exact Mass400.19
IUPAC Namecarbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)OCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.NC(=O)S
InChIInChI=1S/C18H29NO2S.CH3NOS/c1-17(2,3)13-9-12(11-21-16(22)19(7)8)15(20)14(10-13)18(4,5)6;2-1(3)4/h9-10,20H,11H2,1-8H3;(H3,2,3,4)
InChIKeyJTTZQDTVXFWEQU-UHFFFAOYSA-N
XLogP4.35
TPSA75.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate?
The IUPAC name of carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate (CID 88806168) is carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate is CN(C)C(=S)OCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate?
The InChIKey is JTTZQDTVXFWEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S.CH3NOS/c1-17(2,3)13-9-12(11-21-16(22)19(7)8)15(20)14(10-13)18(4,5)6;2-1(3)4/h9-10,20H,11H2,1-8H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate?
carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate has a molecular weight of 400.61 g/mol, XLogP of 4.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 88806168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).