N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane

C32H45NOS2 — CID 143817549

IUPACN,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane
SMILESC=C(c1ccccc1Sc1ccc(C(=O)N(C)CCC(C)C)cc1C)c1sccc1C.CC.CCC
InChIInChI=1S/C27H31NOS2.C3H8.C2H6/c1-18(2)13-15-28(6)27(29)22-11-12-24(20(4)17-22)31-25-10-8-7-9-23(25)21(5)26-19(3)14-16-30-26;1-3-2;1-2/h7-12,14,16-18H,5,13,15H2,1-4,6H3;3H2,1-2H3;1-2H3
InChIKeyQALNXFVDFZCXBJ-UHFFFAOYSA-N
MW523.85 g/mol
LogP10.14
Rot. Bonds8

About N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane

N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane (PubChem CID 143817549) has the molecular formula C32H45NOS2 and a molecular weight of 523.85 g/mol. Its IUPAC name is N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane.

Molecular Properties

Compound NameN,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane
PubChem CID143817549
Molecular FormulaC32H45NOS2
Molecular Weight523.85 g/mol
Exact Mass523.29
IUPAC NameN,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane
SMILESC=C(c1ccccc1Sc1ccc(C(=O)N(C)CCC(C)C)cc1C)c1sccc1C.CC.CCC
InChIInChI=1S/C27H31NOS2.C3H8.C2H6/c1-18(2)13-15-28(6)27(29)22-11-12-24(20(4)17-22)31-25-10-8-7-9-23(25)21(5)26-19(3)14-16-30-26;1-3-2;1-2/h7-12,14,16-18H,5,13,15H2,1-4,6H3;3H2,1-2H3;1-2H3
InChIKeyQALNXFVDFZCXBJ-UHFFFAOYSA-N
XLogP10.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane?
The IUPAC name of N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane (CID 143817549) is N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane.
What is the SMILES notation for N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane?
The canonical SMILES for N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane is C=C(c1ccccc1Sc1ccc(C(=O)N(C)CCC(C)C)cc1C)c1sccc1C.CC.CCC.
What is the InChIKey of N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane?
The InChIKey is QALNXFVDFZCXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NOS2.C3H8.C2H6/c1-18(2)13-15-28(6)27(29)22-11-12-24(20(4)17-22)31-25-10-8-7-9-23(25)21(5)26-19(3)14-16-30-26;1-3-2;1-2/h7-12,14,16-18H,5,13,15H2,1-4,6H3;3H2,1-2H3;1-2H3.
What are the key properties of N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane?
N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane has a molecular weight of 523.85 g/mol, XLogP of 10.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(3-methylbutyl)-4-[2-[1-(3-methylthiophen-2-yl)ethenyl]phenyl]sulfanylbenzamide;ethane;propane is sourced from PubChem (CID 143817549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).