tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate

C8H13N3O2S2 — CID 20624483

IUPACtert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate
SMILESCN(C(=O)OC(C)(C)C)c1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3O2S2/c1-8(2,3)13-7(12)11(4)5-9-10-6(14)15-5/h1-4H3,(H,10,14)
InChIKeySBOFGAKQSVBEGU-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate

tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate (PubChem CID 20624483) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate
PubChem CID20624483
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Nametert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate
SMILESCN(C(=O)OC(C)(C)C)c1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3O2S2/c1-8(2,3)13-7(12)11(4)5-9-10-6(14)15-5/h1-4H3,(H,10,14)
InChIKeySBOFGAKQSVBEGU-UHFFFAOYSA-N
XLogP2.57
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate
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tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
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tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
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tert-butyl N-[5-bromo-4-(furan-2-yl)-1,3-thiazol-2-yl]-N-methylcarbamate
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tert-butyl N-methyl-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
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tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
tert-butyl N-(3-bromo-2H-pyrazolo[4,3-c]pyridin-6-yl)-N-methylcarbamate
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tert-butyl N-imidazo[1,2-a]pyrazin-8-yl-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate (CID 20624483) is tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate is CN(C(=O)OC(C)(C)C)c1n[nH]c(=S)s1.
What is the InChIKey of tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate?
The InChIKey is SBOFGAKQSVBEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-8(2,3)13-7(12)11(4)5-9-10-6(14)15-5/h1-4H3,(H,10,14).
What are the key properties of tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate?
tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate has a molecular weight of 247.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamate is sourced from PubChem (CID 20624483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).