3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide

C22H30N2O2S2 — CID 11855311

IUPAC3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
SMILESC[C@@H](NC(=S)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O2S2/c1-16(18-9-13-20(14-10-18)24-28(5,25)26)23-21(27)15-8-17-6-11-19(12-7-17)22(2,3)4/h6-7,9-14,16,24H,8,15H2,1-5H3,(H,23,27)/t16-/m1/s1
InChIKeyDQRHVQKRVOPHBZ-MRXNPFEDSA-N
MW418.63 g/mol
LogP4.97
Rot. Bonds7

About 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide

3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide (PubChem CID 11855311) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
PubChem CID11855311
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Name3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
SMILESC[C@@H](NC(=S)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O2S2/c1-16(18-9-13-20(14-10-18)24-28(5,25)26)23-21(27)15-8-17-6-11-19(12-7-17)22(2,3)4/h6-7,9-14,16,24H,8,15H2,1-5H3,(H,23,27)/t16-/m1/s1
InChIKeyDQRHVQKRVOPHBZ-MRXNPFEDSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide (CID 11855311) is 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide is C[C@@H](NC(=S)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide?
The InChIKey is DQRHVQKRVOPHBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-16(18-9-13-20(14-10-18)24-28(5,25)26)23-21(27)15-8-17-6-11-19(12-7-17)22(2,3)4/h6-7,9-14,16,24H,8,15H2,1-5H3,(H,23,27)/t16-/m1/s1.
What are the key properties of 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide?
3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide has a molecular weight of 418.63 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide is sourced from PubChem (CID 11855311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).