1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea

C22H21BrN4O2S — CID 143729387

IUPAC1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2cc(Br)ccc2OCc2ccncc2)c1
InChIInChI=1S/C22H21BrN4O2S/c1-14-9-15(2)11-18(10-14)25-22(30)27-26-21(28)19-12-17(23)3-4-20(19)29-13-16-5-7-24-8-6-16/h3-12H,13H2,1-2H3,(H,26,28)(H2,25,27,30)
InChIKeyBTOQUPSJPJZFQQ-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.67
Rot. Bonds5

About 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea

1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 143729387) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea
PubChem CID143729387
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC Name1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)c2cc(Br)ccc2OCc2ccncc2)c1
InChIInChI=1S/C22H21BrN4O2S/c1-14-9-15(2)11-18(10-14)25-22(30)27-26-21(28)19-12-17(23)3-4-20(19)29-13-16-5-7-24-8-6-16/h3-12H,13H2,1-2H3,(H,26,28)(H2,25,27,30)
InChIKeyBTOQUPSJPJZFQQ-UHFFFAOYSA-N
XLogP4.67
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.67
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-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea (CID 143729387) is 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)NNC(=O)c2cc(Br)ccc2OCc2ccncc2)c1.
What is the InChIKey of 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is BTOQUPSJPJZFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-14-9-15(2)11-18(10-14)25-22(30)27-26-21(28)19-12-17(23)3-4-20(19)29-13-16-5-7-24-8-6-16/h3-12H,13H2,1-2H3,(H,26,28)(H2,25,27,30).
What are the key properties of 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea?
1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 485.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 143729387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).