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

C18H22N4O2S — CID 8617393

IUPAC1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(NCC(=O)NNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C18H22N4O2S/c1-24-16-9-7-15(8-10-16)20-13-17(23)21-22-18(25)19-12-11-14-5-3-2-4-6-14/h2-10,20H,11-13H2,1H3,(H,21,23)(H2,19,22,25)
InChIKeyCUBGDXUWCVSILY-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.85
Rot. Bonds7

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

1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea (PubChem CID 8617393) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea
PubChem CID8617393
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(NCC(=O)NNC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C18H22N4O2S/c1-24-16-9-7-15(8-10-16)20-13-17(23)21-22-18(25)19-12-11-14-5-3-2-4-6-14/h2-10,20H,11-13H2,1H3,(H,21,23)(H2,19,22,25)
InChIKeyCUBGDXUWCVSILY-UHFFFAOYSA-N
XLogP1.85
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.85
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-(2-methoxyethyl)thiourea
CID 8617417
N-[2-(3-methoxyphenyl)ethyl]-2-(4-phenoxyanilino)acetamide
CID 109001103
2-(4-tert-butylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 109001296
2-(4-methoxyanilino)-N-(3-phenylpropylideneamino)acetamide
CID 4922169
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
2-[4-(2-methylpropoxy)anilino]-N-(2-phenylethyl)acetamide
CID 54820433
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27548820
N'-[2-(4-methoxyanilino)acetyl]-4-phenoxybutanehydrazide
CID 55350766
N-[2-(4-methoxyphenyl)ethyl]-2-(phenylcarbamoylamino)acetamide
CID 42158481

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea (CID 8617393) is 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea is COc1ccc(NCC(=O)NNC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea?
The InChIKey is CUBGDXUWCVSILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-24-16-9-7-15(8-10-16)20-13-17(23)21-22-18(25)19-12-11-14-5-3-2-4-6-14/h2-10,20H,11-13H2,1H3,(H,21,23)(H2,19,22,25).
What are the key properties of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea?
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-phenylethyl)thiourea has a molecular weight of 358.47 g/mol, XLogP of 1.85, 7 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-(2-phenylethyl)thiourea is sourced from PubChem (CID 8617393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).