1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea

C16H16BrN3O2S — CID 1237214

IUPAC1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea
SMILESCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br
InChIInChI=1S/C16H16BrN3O2S/c1-22-14-8-7-11(9-13(14)17)10-15(21)19-20-16(23)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeySLVZCCAZHUWUNK-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.02
Rot. Bonds4

About 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea

1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea (PubChem CID 1237214) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea
PubChem CID1237214
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea
SMILESCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br
InChIInChI=1S/C16H16BrN3O2S/c1-22-14-8-7-11(9-13(14)17)10-15(21)19-20-16(23)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeySLVZCCAZHUWUNK-UHFFFAOYSA-N
XLogP3.02
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea (CID 1237214) is 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea is COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br.
What is the InChIKey of 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea?
The InChIKey is SLVZCCAZHUWUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-22-14-8-7-11(9-13(14)17)10-15(21)19-20-16(23)18-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea?
1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea has a molecular weight of 394.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromo-4-methoxyphenyl)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 1237214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).