1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea

C19H24N4OS — CID 54166322

IUPAC1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea
SMILESCc1cccc(C)c1NC(N)=NC(=S)NCCOCc1ccccc1
InChIInChI=1S/C19H24N4OS/c1-14-7-6-8-15(2)17(14)22-18(20)23-19(25)21-11-12-24-13-16-9-4-3-5-10-16/h3-10H,11-13H2,1-2H3,(H4,20,21,22,23,25)
InChIKeyORWUYFODHOTQIC-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.12
Rot. Bonds6

About 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea

1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea (PubChem CID 54166322) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea.

Molecular Properties

Compound Name1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea
PubChem CID54166322
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea
SMILESCc1cccc(C)c1NC(N)=NC(=S)NCCOCc1ccccc1
InChIInChI=1S/C19H24N4OS/c1-14-7-6-8-15(2)17(14)22-18(20)23-19(25)21-11-12-24-13-16-9-4-3-5-10-16/h3-10H,11-13H2,1-2H3,(H4,20,21,22,23,25)
InChIKeyORWUYFODHOTQIC-UHFFFAOYSA-N
XLogP3.12
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea?
The IUPAC name of 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea (CID 54166322) is 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea.
What is the SMILES notation for 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea?
The canonical SMILES for 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea is Cc1cccc(C)c1NC(N)=NC(=S)NCCOCc1ccccc1.
What is the InChIKey of 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea?
The InChIKey is ORWUYFODHOTQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-14-7-6-8-15(2)17(14)22-18(20)23-19(25)21-11-12-24-13-16-9-4-3-5-10-16/h3-10H,11-13H2,1-2H3,(H4,20,21,22,23,25).
What are the key properties of 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea?
1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea has a molecular weight of 356.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(2,6-dimethylanilino)methylidene]-3-(2-phenylmethoxyethyl)thiourea is sourced from PubChem (CID 54166322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).