tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate

C12H18N2O2S — CID 174627624

IUPACtert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate
SMILESCc1ccc(N(N)C(=O)OC(C)(C)C)cc1S
InChIInChI=1S/C12H18N2O2S/c1-8-5-6-9(7-10(8)17)14(13)11(15)16-12(2,3)4/h5-7,17H,13H2,1-4H3
InChIKeyKCYUSJXGRXSXLA-UHFFFAOYSA-N
MW254.36 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate

tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate (PubChem CID 174627624) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate
PubChem CID174627624
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Nametert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate
SMILESCc1ccc(N(N)C(=O)OC(C)(C)C)cc1S
InChIInChI=1S/C12H18N2O2S/c1-8-5-6-9(7-10(8)17)14(13)11(15)16-12(2,3)4/h5-7,17H,13H2,1-4H3
InChIKeyKCYUSJXGRXSXLA-UHFFFAOYSA-N
XLogP2.90
TPSA55.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
tert-butyl N-amino-N-[4-(hydroxymethyl)phenyl]carbamate
CID 101478872
methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 101478873
tert-butyl N-amino-N-pyrimidin-5-ylcarbamate
CID 118992220
tert-butyl N-amino-N-(3-methyl-2-pyridinyl)carbamate
CID 173130501
tert-butyl N-amino-N-[(3,4-dimethylphenyl)methyl]carbamate
CID 142774143
tert-butyl N-amino-N-[4-(5-chlorothiophen-2-yl)phenyl]carbamate
CID 68776987
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-(3-bromo-4-methylphenyl)-N-prop-2-enylcarbamate
CID 176883752
tert-butyl N-[4-(dimethylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134129739
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
tert-butyl N-amino-N-[4-(morpholin-2-ylmethyl)phenyl]carbamate
CID 175189044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate?
The IUPAC name of tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate (CID 174627624) is tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate?
The canonical SMILES for tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate is Cc1ccc(N(N)C(=O)OC(C)(C)C)cc1S.
What is the InChIKey of tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate?
The InChIKey is KCYUSJXGRXSXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-5-6-9(7-10(8)17)14(13)11(15)16-12(2,3)4/h5-7,17H,13H2,1-4H3.
What are the key properties of tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate?
tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate has a molecular weight of 254.36 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-(4-methyl-3-sulfanylphenyl)carbamate is sourced from PubChem (CID 174627624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).