tert-butyl 5-carbamothioylindole-1-carboxylate

C14H16N2O2S — CID 76846579

IUPACtert-butyl 5-carbamothioylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-7-6-9-8-10(12(15)19)4-5-11(9)16/h4-8H,1-3H3,(H2,15,19)
InChIKeyULRSEMCBTLFFDJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.06
Rot. Bonds1

About tert-butyl 5-carbamothioylindole-1-carboxylate

tert-butyl 5-carbamothioylindole-1-carboxylate (PubChem CID 76846579) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is tert-butyl 5-carbamothioylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-carbamothioylindole-1-carboxylate
PubChem CID76846579
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nametert-butyl 5-carbamothioylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-7-6-9-8-10(12(15)19)4-5-11(9)16/h4-8H,1-3H3,(H2,15,19)
InChIKeyULRSEMCBTLFFDJ-UHFFFAOYSA-N
XLogP3.06
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane
CID 145020594
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-carbamothioylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-carbamothioylindole-1-carboxylate (CID 76846579) is tert-butyl 5-carbamothioylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-carbamothioylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-carbamothioylindole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cc(C(N)=S)ccc21.
What is the InChIKey of tert-butyl 5-carbamothioylindole-1-carboxylate?
The InChIKey is ULRSEMCBTLFFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-7-6-9-8-10(12(15)19)4-5-11(9)16/h4-8H,1-3H3,(H2,15,19).
What are the key properties of tert-butyl 5-carbamothioylindole-1-carboxylate?
tert-butyl 5-carbamothioylindole-1-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-carbamothioylindole-1-carboxylate is sourced from PubChem (CID 76846579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).