phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate

C22H24N2O2S2 — CID 141049260

IUPACphenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate
SMILESCSc1sc(N)c(-c2cccc(NC(=O)Oc3ccccc3)c2)c1C(C)(C)C
InChIInChI=1S/C22H24N2O2S2/c1-22(2,3)18-17(19(23)28-20(18)27-4)14-9-8-10-15(13-14)24-21(25)26-16-11-6-5-7-12-16/h5-13H,23H2,1-4H3,(H,24,25)
InChIKeyLCVDGYIGBKYKTF-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.63
Rot. Bonds4

About phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate

phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate (PubChem CID 141049260) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate
PubChem CID141049260
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Namephenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate
SMILESCSc1sc(N)c(-c2cccc(NC(=O)Oc3ccccc3)c2)c1C(C)(C)C
InChIInChI=1S/C22H24N2O2S2/c1-22(2,3)18-17(19(23)28-20(18)27-4)14-9-8-10-15(13-14)24-21(25)26-16-11-6-5-7-12-16/h5-13H,23H2,1-4H3,(H,24,25)
InChIKeyLCVDGYIGBKYKTF-UHFFFAOYSA-N
XLogP6.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
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(4-methoxyphenyl) N-(3-aminophenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate?
The IUPAC name of phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate (CID 141049260) is phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate.
What is the SMILES notation for phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate?
The canonical SMILES for phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate is CSc1sc(N)c(-c2cccc(NC(=O)Oc3ccccc3)c2)c1C(C)(C)C.
What is the InChIKey of phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate?
The InChIKey is LCVDGYIGBKYKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-22(2,3)18-17(19(23)28-20(18)27-4)14-9-8-10-15(13-14)24-21(25)26-16-11-6-5-7-12-16/h5-13H,23H2,1-4H3,(H,24,25).
What are the key properties of phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate?
phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate has a molecular weight of 412.58 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-(2-amino-4-tert-butyl-5-methylsulfanylthiophen-3-yl)phenyl]carbamate is sourced from PubChem (CID 141049260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).