tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate

C17H15F3N6O4S — CID 59704958

IUPACtert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1Nc1ncc([N+](=O)[O-])c(SC#N)n1
InChIInChI=1S/C17H15F3N6O4S/c1-16(2,3)30-15(27)24-10-5-4-9(17(18,19)20)6-11(10)23-14-22-7-12(26(28)29)13(25-14)31-8-21/h4-7H,1-3H3,(H,24,27)(H,22,23,25)
InChIKeyCABRTZDWEPXVRB-UHFFFAOYSA-N
MW456.41 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 59704958) has the molecular formula C17H15F3N6O4S and a molecular weight of 456.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID59704958
Molecular FormulaC17H15F3N6O4S
Molecular Weight456.41 g/mol
Exact Mass456.08
IUPAC Nametert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1Nc1ncc([N+](=O)[O-])c(SC#N)n1
InChIInChI=1S/C17H15F3N6O4S/c1-16(2,3)30-15(27)24-10-5-4-9(17(18,19)20)6-11(10)23-14-22-7-12(26(28)29)13(25-14)31-8-21/h4-7H,1-3H3,(H,24,27)(H,22,23,25)
InChIKeyCABRTZDWEPXVRB-UHFFFAOYSA-N
XLogP5.07
TPSA143.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate
CID 159245607
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
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tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
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tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
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tert-butyl N-[4-fluoro-2-[[4-[[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]amino]-5-nitropyrimidin-2-yl]amino]phenyl]carbamate
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CID 69486960
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[2-(oxane-4-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
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tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate (CID 59704958) is tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1Nc1ncc([N+](=O)[O-])c(SC#N)n1.
What is the InChIKey of tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is CABRTZDWEPXVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O4S/c1-16(2,3)30-15(27)24-10-5-4-9(17(18,19)20)6-11(10)23-14-22-7-12(26(28)29)13(25-14)31-8-21/h4-7H,1-3H3,(H,24,27)(H,22,23,25).
What are the key properties of tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 456.41 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 59704958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).