1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea

C23H26N4S — CID 143035141

IUPAC1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea
SMILESCc1ccc(CN2C(/C=N/NC(=S)Nc3ccc(C)c(C)c3)=CC3CC32)cc1
InChIInChI=1S/C23H26N4S/c1-15-4-7-18(8-5-15)14-27-21(11-19-12-22(19)27)13-24-26-23(28)25-20-9-6-16(2)17(3)10-20/h4-11,13,19,22H,12,14H2,1-3H3,(H2,25,26,28)/b24-13+
InChIKeyGREFIOWJHGQWGS-ZMOGYAJESA-N
MW390.56 g/mol
LogP4.67
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea

1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea (PubChem CID 143035141) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea
PubChem CID143035141
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea
SMILESCc1ccc(CN2C(/C=N/NC(=S)Nc3ccc(C)c(C)c3)=CC3CC32)cc1
InChIInChI=1S/C23H26N4S/c1-15-4-7-18(8-5-15)14-27-21(11-19-12-22(19)27)13-24-26-23(28)25-20-9-6-16(2)17(3)10-20/h4-11,13,19,22H,12,14H2,1-3H3,(H2,25,26,28)/b24-13+
InChIKeyGREFIOWJHGQWGS-ZMOGYAJESA-N
XLogP4.67
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea (CID 143035141) is 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea is Cc1ccc(CN2C(/C=N/NC(=S)Nc3ccc(C)c(C)c3)=CC3CC32)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea?
The InChIKey is GREFIOWJHGQWGS-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H26N4S/c1-15-4-7-18(8-5-15)14-27-21(11-19-12-22(19)27)13-24-26-23(28)25-20-9-6-16(2)17(3)10-20/h4-11,13,19,22H,12,14H2,1-3H3,(H2,25,26,28)/b24-13+.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea?
1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea has a molecular weight of 390.56 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(E)-[2-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hex-3-en-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 143035141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).