N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide

C21H25N3O5S — CID 4937627

IUPACN-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-14(2)12-28-17-6-4-15(5-7-17)20(26)22-21(30)24-23-19(25)13-29-18-10-8-16(27-3)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,30)
InChIKeyHBNBKTBITPQDGV-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.44
Rot. Bonds8

About N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 4937627) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID4937627
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-14(2)12-28-17-6-4-15(5-7-17)20(26)22-21(30)24-23-19(25)13-29-18-10-8-16(27-3)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,30)
InChIKeyHBNBKTBITPQDGV-UHFFFAOYSA-N
XLogP2.44
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269
4-(2-methylpropoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 4937739
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4930224
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4505373
2-methyl-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]propanamide
CID 4930344
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 4937627) is N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide is COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is HBNBKTBITPQDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14(2)12-28-17-6-4-15(5-7-17)20(26)22-21(30)24-23-19(25)13-29-18-10-8-16(27-3)9-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 431.51 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 4937627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).