tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate

C16H26N2O2S — CID 107240372

IUPACtert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate
SMILESCCSCCCNc1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2S/c1-5-21-12-8-11-17-13-9-6-7-10-14(13)18-15(19)20-16(2,3)4/h6-7,9-10,17H,5,8,11-12H2,1-4H3,(H,18,19)
InChIKeyVPSYUVNHSUDCKQ-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.59
Rot. Bonds7

About tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate

tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate (PubChem CID 107240372) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate
PubChem CID107240372
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nametert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate
SMILESCCSCCCNc1ccccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2S/c1-5-21-12-8-11-17-13-9-6-7-10-14(13)18-15(19)20-16(2,3)4/h6-7,9-10,17H,5,8,11-12H2,1-4H3,(H,18,19)
InChIKeyVPSYUVNHSUDCKQ-UHFFFAOYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138
tert-butyl N-[2-(2-cyclohexylethylamino)phenyl]carbamate
CID 107240302
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 143731245
tert-butyl N-[2-(heptan-4-ylamino)phenyl]carbamate
CID 107240279
tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
CID 107240333
tert-butyl N-[4-methoxy-2-(4-methylsulfanylbutylamino)phenyl]carbamate
CID 107239738
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
tert-butyl N-[2-[[(Z)-3-hydrazinylprop-2-enyl]amino]phenyl]carbamate
CID 139395252
tert-butyl N-[[2-(pentylamino)phenyl]methyl]carbamate
CID 107247163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate (CID 107240372) is tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate is CCSCCCNc1ccccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate?
The InChIKey is VPSYUVNHSUDCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-5-21-12-8-11-17-13-9-6-7-10-14(13)18-15(19)20-16(2,3)4/h6-7,9-10,17H,5,8,11-12H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate?
tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate has a molecular weight of 310.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-ethylsulfanylpropylamino)phenyl]carbamate is sourced from PubChem (CID 107240372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).