1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea

C21H25N3O2S — CID 3593340

IUPAC1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea
SMILESCOc1ccc2c(c1)C(NNC(=S)Nc1c(C)cccc1C)=CC(C)(C)O2
InChIInChI=1S/C21H25N3O2S/c1-13-7-6-8-14(2)19(13)22-20(27)24-23-17-12-21(3,4)26-18-10-9-15(25-5)11-16(17)18/h6-12,23H,1-5H3,(H2,22,24,27)
InChIKeyAQVRNGOPPBXJRY-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.32
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea

1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea (PubChem CID 3593340) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea
PubChem CID3593340
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea
SMILESCOc1ccc2c(c1)C(NNC(=S)Nc1c(C)cccc1C)=CC(C)(C)O2
InChIInChI=1S/C21H25N3O2S/c1-13-7-6-8-14(2)19(13)22-20(27)24-23-17-12-21(3,4)26-18-10-9-15(25-5)11-16(17)18/h6-12,23H,1-5H3,(H2,22,24,27)
InChIKeyAQVRNGOPPBXJRY-UHFFFAOYSA-N
XLogP4.32
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.32
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-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea (CID 3593340) is 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea is COc1ccc2c(c1)C(NNC(=S)Nc1c(C)cccc1C)=CC(C)(C)O2.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea?
The InChIKey is AQVRNGOPPBXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13-7-6-8-14(2)19(13)22-20(27)24-23-17-12-21(3,4)26-18-10-9-15(25-5)11-16(17)18/h6-12,23H,1-5H3,(H2,22,24,27).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea?
1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea has a molecular weight of 383.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(6-methoxy-2,2-dimethylchromen-4-yl)amino]thiourea is sourced from PubChem (CID 3593340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).