tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate

C17H22N2O2S — CID 107240037

IUPACtert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
SMILESCc1ccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C17H22N2O2S/c1-12-8-9-15(22-12)11-18-13-6-5-7-14(10-13)19-16(20)21-17(2,3)4/h5-10,18H,11H2,1-4H3,(H,19,20)
InChIKeyMXWUWPUYPDLOPZ-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate

tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate (PubChem CID 107240037) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
PubChem CID107240037
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Nametert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
SMILESCc1ccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C17H22N2O2S/c1-12-8-9-15(22-12)11-18-13-6-5-7-14(10-13)19-16(20)21-17(2,3)4/h5-10,18H,11H2,1-4H3,(H,19,20)
InChIKeyMXWUWPUYPDLOPZ-UHFFFAOYSA-N
XLogP5.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107241037
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CID 71913402
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
tert-butyl N-[3-[[5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]thiophene-2-carbonyl]amino]phenyl]carbamate
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ethyl N-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 43703806
tert-butyl N-[3-[(2-aminophenyl)methylamino]phenyl]carbamate
CID 107239870
tert-butyl N-[3-[(3-methyloxetan-3-yl)methylamino]phenyl]carbamate
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tert-butyl N-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]carbamate
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tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
CID 107239900
tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
CID 112748949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate (CID 107240037) is tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate is Cc1ccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)s1.
What is the InChIKey of tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate?
The InChIKey is MXWUWPUYPDLOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-12-8-9-15(22-12)11-18-13-6-5-7-14(10-13)19-16(20)21-17(2,3)4/h5-10,18H,11H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate?
tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate has a molecular weight of 318.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107240037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).