2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate

C14H17N3O3S — CID 811180

IUPAC2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nnc(COc2ccccc2)s1
InChIInChI=1S/C14H17N3O3S/c1-10(2)8-20-14(18)15-13-17-16-12(21-13)9-19-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17,18)
InChIKeyDOVFTDZHQFCRHU-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.32
Rot. Bonds6

About 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate

2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 811180) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID811180
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nnc(COc2ccccc2)s1
InChIInChI=1S/C14H17N3O3S/c1-10(2)8-20-14(18)15-13-17-16-12(21-13)9-19-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17,18)
InChIKeyDOVFTDZHQFCRHU-UHFFFAOYSA-N
XLogP3.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl N-(5-ethyl-1,3,4-thiadiazol-2-yl)carbamate
CID 18877667
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078
2-methylpropyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744061
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274
2-methylpropyl N-[5-(2-phenylethenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 3467248
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 51054729
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
1-(2-methoxyphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1075779
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200
(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
CID 175653157

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 811180) is 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate is CC(C)COC(=O)Nc1nnc(COc2ccccc2)s1.
What is the InChIKey of 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is DOVFTDZHQFCRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10(2)8-20-14(18)15-13-17-16-12(21-13)9-19-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17,18).
What are the key properties of 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate?
2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 307.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 811180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).