(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide

C21H26N2O3S2 — CID 54776893

IUPAC(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cc(CNC(=S)NC(=O)/C=C/c2cccs2)ccc1OCCC(C)C
InChIInChI=1S/C21H26N2O3S2/c1-15(2)10-11-26-18-8-6-16(13-19(18)25-3)14-22-21(27)23-20(24)9-7-17-5-4-12-28-17/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,22,23,24,27)/b9-7+
InChIKeyDIJAVKRPBVADSM-VQHVLOKHSA-N
MW418.58 g/mol
LogP4.39
Rot. Bonds9

About (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 54776893) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID54776893
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cc(CNC(=S)NC(=O)/C=C/c2cccs2)ccc1OCCC(C)C
InChIInChI=1S/C21H26N2O3S2/c1-15(2)10-11-26-18-8-6-16(13-19(18)25-3)14-22-21(27)23-20(24)9-7-17-5-4-12-28-17/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,22,23,24,27)/b9-7+
InChIKeyDIJAVKRPBVADSM-VQHVLOKHSA-N
XLogP4.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 2418056
3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776880
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
CID 54776885
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 46762691
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 60616453
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(2-methylphenyl)acetamide
CID 54776657
(E)-N-[4-(3-methylbutoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6235211
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 54776893) is (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide is COc1cc(CNC(=S)NC(=O)/C=C/c2cccs2)ccc1OCCC(C)C.
What is the InChIKey of (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is DIJAVKRPBVADSM-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-15(2)10-11-26-18-8-6-16(13-19(18)25-3)14-22-21(27)23-20(24)9-7-17-5-4-12-28-17/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,22,23,24,27)/b9-7+.
What are the key properties of (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 418.58 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 54776893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).