[1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid

C18H23BrN2O2S — CID 69102303

IUPAC[1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(NCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C18H23BrN2O2S/c1-18(2,3)16(21-17(22)23)15(12-7-5-4-6-8-12)20-11-13-9-10-14(19)24-13/h4-10,15-16,20-21H,11H2,1-3H3,(H,22,23)
InChIKeyYNTHRLGIXFWMCU-UHFFFAOYSA-N
MW411.37 g/mol
LogP5.02
Rot. Bonds6

About [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid

[1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69102303) has the molecular formula C18H23BrN2O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
PubChem CID69102303
Molecular FormulaC18H23BrN2O2S
Molecular Weight411.37 g/mol
Exact Mass410.07
IUPAC Name[1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(NCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C18H23BrN2O2S/c1-18(2,3)16(21-17(22)23)15(12-7-5-4-6-8-12)20-11-13-9-10-14(19)24-13/h4-10,15-16,20-21H,11H2,1-3H3,(H,22,23)
InChIKeyYNTHRLGIXFWMCU-UHFFFAOYSA-N
XLogP5.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid (CID 69102303) is [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)C(NC(=O)O)C(NCc1ccc(Br)s1)c1ccccc1.
What is the InChIKey of [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is YNTHRLGIXFWMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2S/c1-18(2,3)16(21-17(22)23)15(12-7-5-4-6-8-12)20-11-13-9-10-14(19)24-13/h4-10,15-16,20-21H,11H2,1-3H3,(H,22,23).
What are the key properties of [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid?
[1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 411.37 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromothiophen-2-yl)methylamino]-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69102303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).