1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea

C21H27N3OS — CID 6903480

IUPAC1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2ccc(OCCC(C)C)cc2)c(C)c1
InChIInChI=1S/C21H27N3OS/c1-15(2)11-12-25-19-8-6-18(7-9-19)14-22-24-21(26)23-20-10-5-16(3)13-17(20)4/h5-10,13-15H,11-12H2,1-4H3,(H2,23,24,26)/b22-14+
InChIKeyYVKXIXIOAZCNKR-HYARGMPZSA-N
MW369.53 g/mol
LogP5.05
Rot. Bonds7

About 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea

1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea (PubChem CID 6903480) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
PubChem CID6903480
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2ccc(OCCC(C)C)cc2)c(C)c1
InChIInChI=1S/C21H27N3OS/c1-15(2)11-12-25-19-8-6-18(7-9-19)14-22-24-21(26)23-20-10-5-16(3)13-17(20)4/h5-10,13-15H,11-12H2,1-4H3,(H2,23,24,26)/b22-14+
InChIKeyYVKXIXIOAZCNKR-HYARGMPZSA-N
XLogP5.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.05
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-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea (CID 6903480) is 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea is Cc1ccc(NC(=S)N/N=C/c2ccc(OCCC(C)C)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The InChIKey is YVKXIXIOAZCNKR-HYARGMPZSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-15(2)11-12-25-19-8-6-18(7-9-19)14-22-24-21(26)23-20-10-5-16(3)13-17(20)4/h5-10,13-15H,11-12H2,1-4H3,(H2,23,24,26)/b22-14+.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea has a molecular weight of 369.53 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6903480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).