N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide

C21H25N3O3S — CID 17194244

IUPACN-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-14(2)12-19(25)22-16-6-8-17(9-7-16)23-21(28)24-20(26)13-15-4-10-18(27-3)11-5-15/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyHUKJTYONEFBEMY-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.74
Rot. Bonds7

About N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide

N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide (PubChem CID 17194244) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide
PubChem CID17194244
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide
SMILESCOc1ccc(CC(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-14(2)12-19(25)22-16-6-8-17(9-7-16)23-21(28)24-20(26)13-15-4-10-18(27-3)11-5-15/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyHUKJTYONEFBEMY-UHFFFAOYSA-N
XLogP3.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
N-(4-methoxyphenyl)-4-(3-methylbutanoylamino)benzamide
CID 2994922
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 3317798
N-(phenylcarbamothioyl)-2-(4-propan-2-yloxyphenyl)acetamide
CID 3799684
N-[(3-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4939160
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 17199308
2-(4-methoxyphenyl)-N-[4-(3-methylbutylamino)phenyl]acetamide
CID 112985099
N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 4951640
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4934132
N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 54781521
N-[2-(4-methoxyanilino)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 112998708

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide (CID 17194244) is N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide is COc1ccc(CC(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide?
The InChIKey is HUKJTYONEFBEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(2)12-19(25)22-16-6-8-17(9-7-16)23-21(28)24-20(26)13-15-4-10-18(27-3)11-5-15/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide?
N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide has a molecular weight of 399.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 17194244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).