1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea

C17H18ClN3O2S — CID 27036527

IUPAC1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea
SMILESO=C(COc1ccc(Cl)cc1)NNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H18ClN3O2S/c18-14-6-8-15(9-7-14)23-12-16(22)20-21-17(24)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,22)(H2,19,21,24)
InChIKeyFWYOFDFGIWSSKO-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.46
Rot. Bonds6

About 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea

1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea (PubChem CID 27036527) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea
PubChem CID27036527
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea
SMILESO=C(COc1ccc(Cl)cc1)NNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H18ClN3O2S/c18-14-6-8-15(9-7-14)23-12-16(22)20-21-17(24)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,22)(H2,19,21,24)
InChIKeyFWYOFDFGIWSSKO-UHFFFAOYSA-N
XLogP2.46
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659061
2-(4-chlorophenoxy)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 1370971
N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-phenoxyacetamide
CID 7977720
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 2632440
2-(2,4-dichlorophenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659055
N'-(2-chloroacetyl)-2-(4-chlorophenoxy)acetohydrazide
CID 2468236
2-[4-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255572
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8617393
1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea
CID 11145179
5-(4-chlorophenyl)-N-[[(2-phenoxyacetyl)amino]carbamothioyl]furan-2-carboxamide
CID 10884485
1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
CID 9425491
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea (CID 27036527) is 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea is O=C(COc1ccc(Cl)cc1)NNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea?
The InChIKey is FWYOFDFGIWSSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c18-14-6-8-15(9-7-14)23-12-16(22)20-21-17(24)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea?
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea has a molecular weight of 363.87 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 27036527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).