3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

C20H22ClN3O3S — CID 21213503

IUPAC3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1Cl
InChIInChI=1S/C20H22ClN3O3S/c1-4-27-17-9-8-13(10-16(17)21)19(26)24-20(28)23-15-7-5-6-14(11-15)22-18(25)12(2)3/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyOUDMCTLIXKVXOP-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.46
Rot. Bonds6

About 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 21213503) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID21213503
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1Cl
InChIInChI=1S/C20H22ClN3O3S/c1-4-27-17-9-8-13(10-16(17)21)19(26)24-20(28)23-15-7-5-6-14(11-15)22-18(25)12(2)3/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyOUDMCTLIXKVXOP-UHFFFAOYSA-N
XLogP4.46
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.46
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

N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 17313677
3,4-diethoxy-N-[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]benzamide
CID 55635770
3-bromo-N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 43888132
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3316284
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1016921
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 21213503) is 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is OUDMCTLIXKVXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-4-27-17-9-8-13(10-16(17)21)19(26)24-20(28)23-15-7-5-6-14(11-15)22-18(25)12(2)3/h5-12H,4H2,1-3H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 419.93 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 21213503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).