4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

C20H25N3O3S — CID 100748271

IUPAC4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCCOc1cc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)ccc1OC
InChIInChI=1S/C20H25N3O3S/c1-5-26-18-12-14(6-11-17(18)25-4)13-21-20(27)22-16-9-7-15(8-10-16)19(24)23(2)3/h6-12H,5,13H2,1-4H3,(H2,21,22,27)
InChIKeyYUFFDFJYHDIMTN-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.28
Rot. Bonds7

About 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 100748271) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
PubChem CID100748271
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCCOc1cc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)ccc1OC
InChIInChI=1S/C20H25N3O3S/c1-5-26-18-12-14(6-11-17(18)25-4)13-21-20(27)22-16-9-7-15(8-10-16)19(24)23(2)3/h6-12H,5,13H2,1-4H3,(H2,21,22,27)
InChIKeyYUFFDFJYHDIMTN-UHFFFAOYSA-N
XLogP3.28
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100668764
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17231561
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100748188
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052092
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (CID 100748271) is 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is CCOc1cc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)ccc1OC.
What is the InChIKey of 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is YUFFDFJYHDIMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-5-26-18-12-14(6-11-17(18)25-4)13-21-20(27)22-16-9-7-15(8-10-16)19(24)23(2)3/h6-12H,5,13H2,1-4H3,(H2,21,22,27).
What are the key properties of 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 387.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 100748271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).