[1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid

C17H20BrNO2S2 — CID 68730155

IUPAC[1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Br)c(Sc2ccccc2)s1)NC(=O)O
InChIInChI=1S/C17H20BrNO2S2/c1-17(2,3)14(19-16(20)21)10-12-9-13(18)15(23-12)22-11-7-5-4-6-8-11/h4-9,14,19H,10H2,1-3H3,(H,20,21)
InChIKeyIBHBFMMNVAMGKO-UHFFFAOYSA-N
MW414.39 g/mol
LogP5.89
Rot. Bonds5

About [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid

[1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68730155) has the molecular formula C17H20BrNO2S2 and a molecular weight of 414.39 g/mol. Its IUPAC name is [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68730155
Molecular FormulaC17H20BrNO2S2
Molecular Weight414.39 g/mol
Exact Mass413.01
IUPAC Name[1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Br)c(Sc2ccccc2)s1)NC(=O)O
InChIInChI=1S/C17H20BrNO2S2/c1-17(2,3)14(19-16(20)21)10-12-9-13(18)15(23-12)22-11-7-5-4-6-8-11/h4-9,14,19H,10H2,1-3H3,(H,20,21)
InChIKeyIBHBFMMNVAMGKO-UHFFFAOYSA-N
XLogP5.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68792311
2-[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethylcarbamic acid
CID 68924788
[1-(4-Bromothiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 66591203
[1-(5-Bromothiophen-2-yl)-2,2-dimethylpropyl]carbamic acid
CID 66927394
2-(5-Bromo-4-phenylthiophen-2-yl)ethylcarbamic acid
CID 68411203
[1-[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
CID 68728275
[1-[5-(Benzenesulfonyl)-4-bromo-3-methylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68728276
[1-[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid;carbamic acid
CID 68729424
[1-[5-(Benzenesulfonyl)-4-bromothiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68729425
[1-(4-Bromothiophen-2-yl)-2-phenylethyl]carbamic acid
CID 68927675
2-(4-Bromo-5-phenylsulfanylthiophen-2-yl)ethylcarbamic acid
CID 68928065
[1-[(5-Bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
CID 69102303

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid (CID 68730155) is [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(Br)c(Sc2ccccc2)s1)NC(=O)O.
What is the InChIKey of [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is IBHBFMMNVAMGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S2/c1-17(2,3)14(19-16(20)21)10-12-9-13(18)15(23-12)22-11-7-5-4-6-8-11/h4-9,14,19H,10H2,1-3H3,(H,20,21).
What are the key properties of [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid?
[1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 414.39 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68730155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).