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

C16H15F2N3O3S — CID 1000547

IUPAC1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1
InChIInChI=1S/C16H15F2N3O3S/c1-23-11-6-4-5-10(9-11)19-16(25)21-20-14(22)12-7-2-3-8-13(12)24-15(17)18/h2-9,15H,1H3,(H,20,22)(H2,19,21,25)
InChIKeyQXGGDNNSDRTTNI-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.93
Rot. Bonds5

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

1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea (PubChem CID 1000547) has the molecular formula C16H15F2N3O3S and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea
PubChem CID1000547
Molecular FormulaC16H15F2N3O3S
Molecular Weight367.38 g/mol
Exact Mass367.08
IUPAC Name1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1
InChIInChI=1S/C16H15F2N3O3S/c1-23-11-6-4-5-10(9-11)19-16(25)21-20-14(22)12-7-2-3-8-13(12)24-15(17)18/h2-9,15H,1H3,(H,20,22)(H2,19,21,25)
InChIKeyQXGGDNNSDRTTNI-UHFFFAOYSA-N
XLogP2.93
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxyphenyl)thiourea?
The IUPAC name of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea (CID 1000547) is 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1.
What is the InChIKey of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is QXGGDNNSDRTTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O3S/c1-23-11-6-4-5-10(9-11)19-16(25)21-20-14(22)12-7-2-3-8-13(12)24-15(17)18/h2-9,15H,1H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea?
1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 367.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)benzoyl]amino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 1000547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).