[[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea

C15H15ClN4O2S — CID 3075673

IUPAC[[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea
SMILESCOc1ccccc1Nc1cc(Cl)ccc1C(=O)NNC(N)=S
InChIInChI=1S/C15H15ClN4O2S/c1-22-13-5-3-2-4-11(13)18-12-8-9(16)6-7-10(12)14(21)19-20-15(17)23/h2-8,18H,1H3,(H,19,21)(H3,17,20,23)
InChIKeyFEQAJVUFYNTOMB-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.57
Rot. Bonds4

About [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea

[[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea (PubChem CID 3075673) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea.

Molecular Properties

Compound Name[[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea
PubChem CID3075673
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name[[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea
SMILESCOc1ccccc1Nc1cc(Cl)ccc1C(=O)NNC(N)=S
InChIInChI=1S/C15H15ClN4O2S/c1-22-13-5-3-2-4-11(13)18-12-8-9(16)6-7-10(12)14(21)19-20-15(17)23/h2-8,18H,1H3,(H,19,21)(H3,17,20,23)
InChIKeyFEQAJVUFYNTOMB-UHFFFAOYSA-N
XLogP2.57
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.57
H-Bond Donors ≤ 54
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 [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea?
The IUPAC name of [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea (CID 3075673) is [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea.
What is the SMILES notation for [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea?
The canonical SMILES for [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea is COc1ccccc1Nc1cc(Cl)ccc1C(=O)NNC(N)=S.
What is the InChIKey of [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea?
The InChIKey is FEQAJVUFYNTOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-22-13-5-3-2-4-11(13)18-12-8-9(16)6-7-10(12)14(21)19-20-15(17)23/h2-8,18H,1H3,(H,19,21)(H3,17,20,23).
What are the key properties of [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea?
[[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea has a molecular weight of 350.83 g/mol, XLogP of 2.57, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-chloro-2-(2-methoxyanilino)benzoyl]amino]thiourea is sourced from PubChem (CID 3075673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).