N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide

C19H22ClN3O3S — CID 1428119

IUPACN-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide
SMILESCCOC1=CC(=C(C=C1NC(=O)C)OCC)NC(=S)NC2=CC=C(C=C2)Cl
InChIInChI=1S/C19H22ClN3O3S/c1-4-25-17-11-16(18(26-5-2)10-15(17)21-12(3)24)23-19(27)22-14-8-6-13(20)7-9-14/h6-11H,4-5H2,1-3H3,(H,21,24)(H2,22,23,27)
InChIKeyWAQFACWAKXCGNR-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.60
Rot. Bonds7

About N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide

N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide (PubChem CID 1428119) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide
PubChem CID1428119
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.90 g/mol
Exact Mass407.11
IUPAC NameN-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide
SMILESCCOC1=CC(=C(C=C1NC(=O)C)OCC)NC(=S)NC2=CC=C(C=C2)Cl
InChIInChI=1S/C19H22ClN3O3S/c1-4-25-17-11-16(18(26-5-2)10-15(17)21-12(3)24)23-19(27)22-14-8-6-13(20)7-9-14/h6-11H,4-5H2,1-3H3,(H,21,24)(H2,22,23,27)
InChIKeyWAQFACWAKXCGNR-UHFFFAOYSA-N
XLogP3.60
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity489

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.60
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

1-(2,5-Dimethoxyphenyl)-3-phenyl-2-thiourea
CID 730557
1-(4-Chlorophenyl)-3-(2-ethoxyphenyl)urea
CID 295292
1-(4-Chlorophenyl)-3-(3-(3-morpholinopropoxy)phenyl)urea
CID 25014696
[3-[5-[3-(4-Chlorophenyl)-2-oxo-imidazolidin-1-yl]pentoxy]phenyl]thiourea
CID 42641409
[3-[5-[3-(4-Chlorophenyl)-2-oxo-1,3-diazepan-1-yl]pentoxy]phenyl]thiourea
CID 44136142
N-{4-[3-(3-Chloro-phenyl)-ureido]-2,5-dimethoxy-phenyl}-2-piperidin-1-yl-acetamide
CID 651339
N-(4-{[(acetylamino)carbothioyl]amino}phenyl)-2-(4-chlorophenoxy)acetamide
CID 1048318
N-[4-(3-Benzyl-thioureido)-2,5-diethoxy-phenyl]-isobutyramide
CID 1166045
N-{2,5-Diethoxy-4-[3-(3-methoxy-phenyl)-thioureido]-phenyl}-isobutyramide
CID 1172440
Cyclopropanecarboxylic acid {2,5-diethoxy-4-[3-(3-methoxy-phenyl)-thioureido]-phenyl}-amide
CID 1172465
N-{2,5-Diethoxy-4-[3-(4-fluoro-phenyl)-ureido]-phenyl}-propionamide
CID 1428124
N-[2,5-Diethoxy-4-(3-phenyl-ureido)-phenyl]-isobutyramide
CID 1428145

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide?
The IUPAC name of N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide (CID 1428119) is N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide is CCOC1=CC(=C(C=C1NC(=O)C)OCC)NC(=S)NC2=CC=C(C=C2)Cl.
What is the InChIKey of N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide?
The InChIKey is WAQFACWAKXCGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-4-25-17-11-16(18(26-5-2)10-15(17)21-12(3)24)23-19(27)22-14-8-6-13(20)7-9-14/h6-11H,4-5H2,1-3H3,(H,21,24)(H2,22,23,27).
What are the key properties of N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide?
N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide has a molecular weight of 407.90 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)carbamothioylamino]-2,5-diethoxyphenyl]acetamide is sourced from PubChem (CID 1428119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).