4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide

C21H25N3O5S — CID 17113073

IUPAC4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-3-28-12-13-29-18-10-6-16(7-11-18)20(26)22-21(30)24-23-19(25)14-15-4-8-17(27-2)9-5-15/h4-11H,3,12-14H2,1-2H3,(H,23,25)(H2,22,24,26,30)
InChIKeyHEKIUVSSBPHNQF-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.99
Rot. Bonds9

About 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide

4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17113073) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
PubChem CID17113073
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H25N3O5S/c1-3-28-12-13-29-18-10-6-16(7-11-18)20(26)22-21(30)24-23-19(25)14-15-4-8-17(27-2)9-5-15/h4-11H,3,12-14H2,1-2H3,(H,23,25)(H2,22,24,26,30)
InChIKeyHEKIUVSSBPHNQF-UHFFFAOYSA-N
XLogP1.99
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyethoxy)-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 17112720
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17113048
4-butoxy-N'-[2-(4-methoxyphenyl)acetyl]benzohydrazide
CID 4936338
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
4-(2-methoxyethoxy)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
CID 17353949
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112879
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17113056
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide (CID 17113073) is 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide is CCOCCOc1ccc(C(=O)NC(=S)NNC(=O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is HEKIUVSSBPHNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-28-12-13-29-18-10-6-16(7-11-18)20(26)22-21(30)24-23-19(25)14-15-4-8-17(27-2)9-5-15/h4-11H,3,12-14H2,1-2H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide?
4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 431.51 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17113073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).