tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate

C15H22N2O2S — CID 168913128

IUPACtert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
SMILESCc1cccc(CC(NC(=O)OC(C)(C)C)C(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-10-6-5-7-11(8-10)9-12(13(16)20)17-14(18)19-15(2,3)4/h5-8,12H,9H2,1-4H3,(H2,16,20)(H,17,18)
InChIKeyNZCGEIRTKCSCBI-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate

tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate (PubChem CID 168913128) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
PubChem CID168913128
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Nametert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
SMILESCc1cccc(CC(NC(=O)OC(C)(C)C)C(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-10-6-5-7-11(8-10)9-12(13(16)20)17-14(18)19-15(2,3)4/h5-8,12H,9H2,1-4H3,(H2,16,20)(H,17,18)
InChIKeyNZCGEIRTKCSCBI-UHFFFAOYSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
CID 126737533
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate (CID 168913128) is tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate is Cc1cccc(CC(NC(=O)OC(C)(C)C)C(N)=S)c1.
What is the InChIKey of tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate?
The InChIKey is NZCGEIRTKCSCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-10-6-5-7-11(8-10)9-12(13(16)20)17-14(18)19-15(2,3)4/h5-8,12H,9H2,1-4H3,(H2,16,20)(H,17,18).
What are the key properties of tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate?
tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate has a molecular weight of 294.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate is sourced from PubChem (CID 168913128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).