tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate

C10H16N4O3S — CID 163225686

IUPACtert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(/C(N)=N/O)s1
InChIInChI=1S/C10H16N4O3S/c1-10(2,3)17-9(15)13-5-7-12-4-6(18-7)8(11)14-16/h4,16H,5H2,1-3H3,(H2,11,14)(H,13,15)
InChIKeyWWXLERDIBXOGRW-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.26
Rot. Bonds3

About tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate

tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 163225686) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID163225686
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Nametert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ncc(/C(N)=N/O)s1
InChIInChI=1S/C10H16N4O3S/c1-10(2,3)17-9(15)13-5-7-12-4-6(18-7)8(11)14-16/h4,16H,5H2,1-3H3,(H2,11,14)(H,13,15)
InChIKeyWWXLERDIBXOGRW-UHFFFAOYSA-N
XLogP1.26
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424930
tert-butyl N-[[5-(azidomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 167276246
tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 170745991
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 126689942
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate
CID 158797970
tert-butyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxyphenyl]methyl]carbamate
CID 153291786
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate (CID 163225686) is tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ncc(/C(N)=N/O)s1.
What is the InChIKey of tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is WWXLERDIBXOGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-10(2,3)17-9(15)13-5-7-12-4-6(18-7)8(11)14-16/h4,16H,5H2,1-3H3,(H2,11,14)(H,13,15).
What are the key properties of tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 272.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 163225686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).