1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea

C16H15F2N3O2S — CID 1000490

IUPAC1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1
InChIInChI=1S/C16H15F2N3O2S/c1-10-5-4-6-11(9-10)19-16(24)21-20-14(22)12-7-2-3-8-13(12)23-15(17)18/h2-9,15H,1H3,(H,20,22)(H2,19,21,24)
InChIKeyYMDZIEDQBSJLJF-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.23
Rot. Bonds4

About 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea

1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea (PubChem CID 1000490) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea
PubChem CID1000490
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1
InChIInChI=1S/C16H15F2N3O2S/c1-10-5-4-6-11(9-10)19-16(24)21-20-14(22)12-7-2-3-8-13(12)23-15(17)18/h2-9,15H,1H3,(H,20,22)(H2,19,21,24)
InChIKeyYMDZIEDQBSJLJF-UHFFFAOYSA-N
XLogP3.23
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.23
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-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea (CID 1000490) is 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1.
What is the InChIKey of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea?
The InChIKey is YMDZIEDQBSJLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c1-10-5-4-6-11(9-10)19-16(24)21-20-14(22)12-7-2-3-8-13(12)23-15(17)18/h2-9,15H,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea?
1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea has a molecular weight of 351.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 1000490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).