(3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide

C15H19BrN2O2S2 — CID 166340129

IUPAC(3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide
SMILESCC(C)(CNC(=O)[C@@H]1CSCC(=O)N1)Sc1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O2S2/c1-15(2,22-11-5-3-10(16)4-6-11)9-17-14(20)12-7-21-8-13(19)18-12/h3-6,12H,7-9H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyHHMOUYOCDXPMEB-LBPRGKRZSA-N
MW403.37 g/mol
LogP2.67
Rot. Bonds5

About (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide

(3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 166340129) has the molecular formula C15H19BrN2O2S2 and a molecular weight of 403.37 g/mol. Its IUPAC name is (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID166340129
Molecular FormulaC15H19BrN2O2S2
Molecular Weight403.37 g/mol
Exact Mass402.01
IUPAC Name(3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide
SMILESCC(C)(CNC(=O)[C@@H]1CSCC(=O)N1)Sc1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O2S2/c1-15(2,22-11-5-3-10(16)4-6-11)9-17-14(20)12-7-21-8-13(19)18-12/h3-6,12H,7-9H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyHHMOUYOCDXPMEB-LBPRGKRZSA-N
XLogP2.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]morpholine-2-carboxamide;hydrochloride
CID 119806742
N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 110695445
N-[2-(4-bromophenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
CID 115159331
(2S)-N-(2-amino-2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 103807490
N-[2-(4-bromophenyl)sulfanylpropyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119322831
N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide
CID 110695578
N-(2-hydroxy-2-methylpropyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 65109815
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111465606
4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111527716
N-[2-(cyclohexen-1-yl)ethyl]-5-oxothiomorpholine-3-carboxamide
CID 110695427
(4S)-N-(2-methyl-2-methylsulfanylpropyl)-1,3-thiazolidine-4-carboxamide
CID 119327774
N-(2,6-dichlorophenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695618

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide (CID 166340129) is (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide is CC(C)(CNC(=O)[C@@H]1CSCC(=O)N1)Sc1ccc(Br)cc1.
What is the InChIKey of (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is HHMOUYOCDXPMEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19BrN2O2S2/c1-15(2,22-11-5-3-10(16)4-6-11)9-17-14(20)12-7-21-8-13(19)18-12/h3-6,12H,7-9H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide?
(3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 403.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 166340129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).