tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C16H26N2O3S — CID 11484209

IUPACtert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCCCNc1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H26N2O3S/c1-6-7-12-17-13-8-10-14(11-9-13)22(5,20)18-15(19)21-16(2,3)4/h8-11,17H,6-7,12H2,1-5H3
InChIKeyBGOIFWDQGSAOQG-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 11484209) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID11484209
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Nametert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCCCNc1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H26N2O3S/c1-6-7-12-17-13-8-10-14(11-9-13)22(5,20)18-15(19)21-16(2,3)4/h8-11,17H,6-7,12H2,1-5H3
InChIKeyBGOIFWDQGSAOQG-UHFFFAOYSA-N
XLogP4.29
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
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CID 103821850
4-methylsulfonyl-N-nonylaniline
CID 43129285
N-butyl-4-propylsulfonylaniline
CID 43453437
tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134489707
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140927966
4-ethylsulfonyl-N-pentylaniline
CID 43453358
4-[4-(butylamino)phenyl]sulfonylaniline
CID 73012667
4-(butylamino)-N-propan-2-ylbenzenesulfonamide
CID 43383407
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
N-[4-(butylamino)phenyl]ethanesulfonamide
CID 54866263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 11484209) is tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCCCNc1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is BGOIFWDQGSAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-6-7-12-17-13-8-10-14(11-9-13)22(5,20)18-15(19)21-16(2,3)4/h8-11,17H,6-7,12H2,1-5H3.
What are the key properties of tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 326.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 11484209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).