1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea

C15H14ClN3O2S — CID 972409

IUPAC1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
SMILESO=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H14ClN3O2S/c16-11-5-4-8-13(9-11)21-10-14(20)18-19-15(22)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,18,20)(H2,17,19,22)
InChIKeyDEXMJDFRHYJXCM-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.74
Rot. Bonds4

About 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea

1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea (PubChem CID 972409) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
PubChem CID972409
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
SMILESO=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H14ClN3O2S/c16-11-5-4-8-13(9-11)21-10-14(20)18-19-15(22)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,18,20)(H2,17,19,22)
InChIKeyDEXMJDFRHYJXCM-UHFFFAOYSA-N
XLogP2.74
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.74
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

1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 730484
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
1-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylthiourea
CID 3303473
1-(4-fluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 968340
2-(3-chlorophenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 24638123
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478901
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
1-(4-fluorophenyl)-3-[(2-naphthalen-2-yloxyacetyl)amino]thiourea
CID 3490888
N-[3-(bromomethyl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 114307192
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea (CID 972409) is 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea is O=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea?
The InChIKey is DEXMJDFRHYJXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c16-11-5-4-8-13(9-11)21-10-14(20)18-19-15(22)17-12-6-2-1-3-7-12/h1-9H,10H2,(H,18,20)(H2,17,19,22).
What are the key properties of 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea?
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea has a molecular weight of 335.82 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 972409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).