tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate

C13H18BrN3O2S — CID 146393483

IUPACtert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=C(c2nnc(Br)s2)CC1
InChIInChI=1S/C13H18BrN3O2S/c1-13(2,3)19-12(18)15-9-6-4-8(5-7-9)10-16-17-11(14)20-10/h4,9H,5-7H2,1-3H3,(H,15,18)
InChIKeyHBIZDKMQPNAVEX-UHFFFAOYSA-N
MW360.28 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate (PubChem CID 146393483) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate
PubChem CID146393483
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Nametert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC=C(c2nnc(Br)s2)CC1
InChIInChI=1S/C13H18BrN3O2S/c1-13(2,3)19-12(18)15-9-6-4-8(5-7-9)10-16-17-11(14)20-10/h4,9H,5-7H2,1-3H3,(H,15,18)
InChIKeyHBIZDKMQPNAVEX-UHFFFAOYSA-N
XLogP3.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate (CID 146393483) is tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)NC1CC=C(c2nnc(Br)s2)CC1.
What is the InChIKey of tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is HBIZDKMQPNAVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-13(2,3)19-12(18)15-9-6-4-8(5-7-9)10-16-17-11(14)20-10/h4,9H,5-7H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 360.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 146393483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).