tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate

C12H19N3O2S — CID 142539793

IUPACtert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(NSN)cc1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)14-8-9-4-6-10(7-5-9)15-18-13/h4-7,15H,8,13H2,1-3H3,(H,14,16)
InChIKeyKPUKWQJUQYAPMZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate

tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate (PubChem CID 142539793) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
PubChem CID142539793
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nametert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(NSN)cc1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)14-8-9-4-6-10(7-5-9)15-18-13/h4-7,15H,8,13H2,1-3H3,(H,14,16)
InChIKeyKPUKWQJUQYAPMZ-UHFFFAOYSA-N
XLogP2.65
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 82539735
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
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tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
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tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
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tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
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tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
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tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
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tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate (CID 142539793) is tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(NSN)cc1.
What is the InChIKey of tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate?
The InChIKey is KPUKWQJUQYAPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)14-8-9-4-6-10(7-5-9)15-18-13/h4-7,15H,8,13H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate?
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate has a molecular weight of 269.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 142539793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).