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

C17H19BrFNO2S2 — CID 68792311

IUPAC[1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Br)c(Sc2cccc(F)c2)s1)NC(=O)O
InChIInChI=1S/C17H19BrFNO2S2/c1-17(2,3)14(20-16(21)22)9-12-8-13(18)15(24-12)23-11-6-4-5-10(19)7-11/h4-8,14,20H,9H2,1-3H3,(H,21,22)
InChIKeyBWKACMHLFHTAFR-UHFFFAOYSA-N
MW432.38 g/mol
LogP6.03
Rot. Bonds5

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

[1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68792311) has the molecular formula C17H19BrFNO2S2 and a molecular weight of 432.38 g/mol. Its IUPAC name is [1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68792311
Molecular FormulaC17H19BrFNO2S2
Molecular Weight432.38 g/mol
Exact Mass431.00
IUPAC Name[1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Br)c(Sc2cccc(F)c2)s1)NC(=O)O
InChIInChI=1S/C17H19BrFNO2S2/c1-17(2,3)14(20-16(21)22)9-12-8-13(18)15(24-12)23-11-6-4-5-10(19)7-11/h4-8,14,20H,9H2,1-3H3,(H,21,22)
InChIKeyBWKACMHLFHTAFR-UHFFFAOYSA-N
XLogP6.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-Bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]ethyl-tert-butylcarbamic acid
CID 68792312
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
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-Bromo-5-phenylsulfanylthiophen-2-yl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 68730155
[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-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68792311) is [1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(Br)c(Sc2cccc(F)c2)s1)NC(=O)O.
What is the InChIKey of [1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is BWKACMHLFHTAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO2S2/c1-17(2,3)14(20-16(21)22)9-12-8-13(18)15(24-12)23-11-6-4-5-10(19)7-11/h4-8,14,20H,9H2,1-3H3,(H,21,22).
What are the key properties of [1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 432.38 g/mol, XLogP of 6.03, 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-(3-fluorophenyl)sulfanylthiophen-2-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68792311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).