tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate

C11H16FN3O2S — CID 163225730

IUPACtert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1cc(CN)sc1F
InChIInChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-9(14)7-4-6(5-13)18-8(7)12/h4H,5,13H2,1-3H3,(H2,14,15,16)
InChIKeySZVFCBCOIJVUOV-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate

tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate (PubChem CID 163225730) has the molecular formula C11H16FN3O2S and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
PubChem CID163225730
Molecular FormulaC11H16FN3O2S
Molecular Weight273.33 g/mol
Exact Mass273.09
IUPAC Nametert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1cc(CN)sc1F
InChIInChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-9(14)7-4-6(5-13)18-8(7)12/h4H,5,13H2,1-3H3,(H2,14,15,16)
InChIKeySZVFCBCOIJVUOV-UHFFFAOYSA-N
XLogP1.99
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate
CID 67395535
tert-butyl N-[amino-[5-(2-hydroxyethoxymethyl)thiophen-3-yl]methylidene]carbamate
CID 154013408
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
tert-butyl N-(1-aminopropan-2-ylidene)carbamate
CID 154034661
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
tert-butyl 5-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-pyrazole-4-carboxylate
CID 135985035
methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
CID 77340011
tert-butyl (NZ)-N-[amino-[4-(2-amino-1-phenylethoxy)-1-benzothiophen-2-yl]methylidene]carbamate;ethane
CID 143528711
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate (CID 163225730) is tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)c1cc(CN)sc1F.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate?
The InChIKey is SZVFCBCOIJVUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2S/c1-11(2,3)17-10(16)15-9(14)7-4-6(5-13)18-8(7)12/h4H,5,13H2,1-3H3,(H2,14,15,16).
What are the key properties of tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate?
tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate has a molecular weight of 273.33 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate is sourced from PubChem (CID 163225730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).