N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide

C22H26ClN3O5S — CID 17113048

IUPACN-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C22H26ClN3O5S/c1-4-29-9-10-30-17-7-5-16(6-8-17)21(28)24-22(32)26-25-19(27)13-31-18-11-14(2)20(23)15(3)12-18/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,25,27)(H2,24,26,28,32)
InChIKeyKUXXXIIPRZMWQA-UHFFFAOYSA-N
MW479.99 g/mol
LogP3.09
Rot. Bonds9

About N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide

N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide (PubChem CID 17113048) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
PubChem CID17113048
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC NameN-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C22H26ClN3O5S/c1-4-29-9-10-30-17-7-5-16(6-8-17)21(28)24-22(32)26-25-19(27)13-31-18-11-14(2)20(23)15(3)12-18/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,25,27)(H2,24,26,28,32)
InChIKeyKUXXXIIPRZMWQA-UHFFFAOYSA-N
XLogP3.09
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.09
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

N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(2-ethoxyethoxy)benzohydrazide
CID 17112722
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353571
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953177
4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17113073
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17113056
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-(2-ethoxyethoxy)benzohydrazide
CID 17112781
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
ethyl 4-[2-[2-[(3,5-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17134000

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide (CID 17113048) is N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide is CCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The InChIKey is KUXXXIIPRZMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-4-29-9-10-30-17-7-5-16(6-8-17)21(28)24-22(32)26-25-19(27)13-31-18-11-14(2)20(23)15(3)12-18/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,25,27)(H2,24,26,28,32).
What are the key properties of N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide has a molecular weight of 479.99 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17113048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).