1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea

C17H20N4O2S — CID 8617470

IUPAC1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(NCC(=O)NNC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H20N4O2S/c1-12-4-3-5-14(10-12)19-17(24)21-20-16(22)11-18-13-6-8-15(23-2)9-7-13/h3-10,18H,11H2,1-2H3,(H,20,22)(H2,19,21,24)
InChIKeyWOEKLTHLUUKNMZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.43
Rot. Bonds5

About 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea

1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea (PubChem CID 8617470) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
PubChem CID8617470
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(NCC(=O)NNC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H20N4O2S/c1-12-4-3-5-14(10-12)19-17(24)21-20-16(22)11-18-13-6-8-15(23-2)9-7-13/h3-10,18H,11H2,1-2H3,(H,20,22)(H2,19,21,24)
InChIKeyWOEKLTHLUUKNMZ-UHFFFAOYSA-N
XLogP2.43
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
N-(3-acetamidophenyl)-2-(4-methoxyanilino)acetamide
CID 39453688
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea
CID 8617417
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
2-(4-methoxy-2-methylanilino)-N-(3-methylphenyl)acetamide
CID 62872071
N-[3-[[2-(4-methoxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54833198
N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55350949
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8617393
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea (CID 8617470) is 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea is COc1ccc(NCC(=O)NNC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea?
The InChIKey is WOEKLTHLUUKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-4-3-5-14(10-12)19-17(24)21-20-16(22)11-18-13-6-8-15(23-2)9-7-13/h3-10,18H,11H2,1-2H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea?
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea has a molecular weight of 344.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8617470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).