tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate

C16H24N2O2S — CID 102671163

IUPACtert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate
SMILESCC1SCCC1Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-11-14(9-10-21-11)17-12-5-7-13(8-6-12)18-15(19)20-16(2,3)4/h5-8,11,14,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyGMCBSCZMFKPPBQ-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate

tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate (PubChem CID 102671163) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate
PubChem CID102671163
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nametert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate
SMILESCC1SCCC1Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-11-14(9-10-21-11)17-12-5-7-13(8-6-12)18-15(19)20-16(2,3)4/h5-8,11,14,17H,9-10H2,1-4H3,(H,18,19)
InChIKeyGMCBSCZMFKPPBQ-UHFFFAOYSA-N
XLogP4.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2-methylthiolan-3-yl)amino]phenyl]propanamide
CID 102671123
tert-butyl N-[4-[[2-(aminomethyl)cyclopentyl]amino]phenyl]carbamate
CID 107240491
tert-butyl N-[4-(6-bicyclo[3.2.0]hept-3-enylamino)phenyl]carbamate
CID 107240434
3-[4-[(2-methylthiolan-3-yl)amino]phenoxy]propanamide
CID 102671085
tert-butyl N-(4-sulfanylphenyl)carbamate
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tert-butyl N-thiophen-3-ylcarbamate
CID 736476
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
tert-butyl N-[4-[1-(cyclopentylmethylamino)ethyl]phenyl]carbamate
CID 107253394
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[3-[[(3R,4S)-3-methylpiperidin-4-yl]amino]phenyl]carbamate
CID 68959408
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate (CID 102671163) is tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate is CC1SCCC1Nc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate?
The InChIKey is GMCBSCZMFKPPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11-14(9-10-21-11)17-12-5-7-13(8-6-12)18-15(19)20-16(2,3)4/h5-8,11,14,17H,9-10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate?
tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate has a molecular weight of 308.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-methylthiolan-3-yl)amino]phenyl]carbamate is sourced from PubChem (CID 102671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).