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

C13H20N4O3S — CID 8617417

IUPAC1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC(=O)CNc1ccc(OC)cc1
InChIInChI=1S/C13H20N4O3S/c1-19-8-7-14-13(21)17-16-12(18)9-15-10-3-5-11(20-2)6-4-10/h3-6,15H,7-9H2,1-2H3,(H,16,18)(H2,14,17,21)
InChIKeyKVUDOSOVXQJGKY-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.25
Rot. Bonds7

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

1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea (PubChem CID 8617417) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea
PubChem CID8617417
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC(=O)CNc1ccc(OC)cc1
InChIInChI=1S/C13H20N4O3S/c1-19-8-7-14-13(21)17-16-12(18)9-15-10-3-5-11(20-2)6-4-10/h3-6,15H,7-9H2,1-2H3,(H,16,18)(H2,14,17,21)
InChIKeyKVUDOSOVXQJGKY-UHFFFAOYSA-N
XLogP0.25
TPSA83.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-phenylethyl)thiourea
CID 8617393
N-(2-methoxyethyl)-4-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]amino]benzamide
CID 54836212
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
2-(4-chloroanilino)-N-(2-methoxyethyl)acetamide
CID 39347241
2,5-dimethoxy-N'-[2-(4-methoxyanilino)acetyl]benzohydrazide
CID 55361417
2-(4-bromoanilino)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 109005350
2-(3-methoxyanilino)-N-(2-methoxyethyl)acetamide
CID 39335252
2-(4-chloroanilino)-N-(2-methoxyethylcarbamoyl)acetamide
CID 26506588
N-(2-methoxyethyl)-2-[4-(3-methylbutoxy)anilino]acetamide
CID 54821761

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea (CID 8617417) is 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNC(=O)CNc1ccc(OC)cc1.
What is the InChIKey of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea?
The InChIKey is KVUDOSOVXQJGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-19-8-7-14-13(21)17-16-12(18)9-15-10-3-5-11(20-2)6-4-10/h3-6,15H,7-9H2,1-2H3,(H,16,18)(H2,14,17,21).
What are the key properties of 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea?
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea has a molecular weight of 312.40 g/mol, XLogP of 0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyanilino)acetyl]amino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 8617417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).