N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C21H25N3O5S — CID 17358062

IUPACN-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCCOCCC(=O)NNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C21H25N3O5S/c1-2-27-12-11-19(25)23-24-21(30)22-20(26)16-7-6-10-18(15-16)29-14-13-28-17-8-4-3-5-9-17/h3-10,15H,2,11-14H2,1H3,(H,23,25)(H2,22,24,26,30)
InChIKeyRNLOKBRTHOCKJA-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.21
Rot. Bonds10

About N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 17358062) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID17358062
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCCOCCC(=O)NNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C21H25N3O5S/c1-2-27-12-11-19(25)23-24-21(30)22-20(26)16-7-6-10-18(15-16)29-14-13-28-17-8-4-3-5-9-17/h3-10,15H,2,11-14H2,1H3,(H,23,25)(H2,22,24,26,30)
InChIKeyRNLOKBRTHOCKJA-UHFFFAOYSA-N
XLogP2.21
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.21
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

3-(2-ethoxyethoxy)-N'-(3-ethoxypropanoyl)benzohydrazide
CID 17139800
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
N'-(3-ethoxypropanoyl)-3-propoxybenzohydrazide
CID 17357962
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443
N'-butanoyl-3-(2-ethoxyethoxy)benzohydrazide
CID 17139798
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140059

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 17358062) is N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is CCOCCC(=O)NNC(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is RNLOKBRTHOCKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-2-27-12-11-19(25)23-24-21(30)22-20(26)16-7-6-10-18(15-16)29-14-13-28-17-8-4-3-5-9-17/h3-10,15H,2,11-14H2,1H3,(H,23,25)(H2,22,24,26,30).
What are the key properties of N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 431.51 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 17358062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).