tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate

C10H15N3O3S2 — CID 91224760

IUPACtert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(C=S)NO)cs1
InChIInChI=1S/C10H15N3O3S2/c1-10(2,3)16-9(14)12-8-11-7(5-18-8)6(4-17)13-15/h4-6,13,15H,1-3H3,(H,11,12,14)
InChIKeyTWNJFCRALGIUPU-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 91224760) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID91224760
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Nametert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(C=S)NO)cs1
InChIInChI=1S/C10H15N3O3S2/c1-10(2,3)16-9(14)12-8-11-7(5-18-8)6(4-17)13-15/h4-6,13,15H,1-3H3,(H,11,12,14)
InChIKeyTWNJFCRALGIUPU-UHFFFAOYSA-N
XLogP2.51
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
(E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-3-enoic acid
CID 175674599
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
1-O-ethyl 3-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]propanedioate
CID 139735139
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756
methyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 58913263
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
ethyl 4-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
CID 10028874
tert-butyl N-[4-[(S)-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-thiazol-2-yl]carbamate
CID 10961732
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 11013321
methyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-oxophosphanium
CID 87420278

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate (CID 91224760) is tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(C(C=S)NO)cs1.
What is the InChIKey of tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is TWNJFCRALGIUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-10(2,3)16-9(14)12-8-11-7(5-18-8)6(4-17)13-15/h4-6,13,15H,1-3H3,(H,11,12,14).
What are the key properties of tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(hydroxyamino)-2-sulfanylideneethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 91224760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).