1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea

C19H23N3S — CID 6904465

IUPAC1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea
SMILESCC(C)(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C19H23N3S/c1-19(2,3)17-11-9-16(10-12-17)14-21-22-18(23)20-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H2,20,22,23)/b21-14+
InChIKeyWXKKXAMHSBCZEU-KGENOOAVSA-N
MW325.48 g/mol
LogP3.98
Rot. Bonds4

About 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea

1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea (PubChem CID 6904465) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea
PubChem CID6904465
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea
SMILESCC(C)(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C19H23N3S/c1-19(2,3)17-11-9-16(10-12-17)14-21-22-18(23)20-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H2,20,22,23)/b21-14+
InChIKeyWXKKXAMHSBCZEU-KGENOOAVSA-N
XLogP3.98
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

CID 702150
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CID 667599
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CID 726838
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CID 11609265
CID 11609265
CID 6858724
CID 6858724
CID 6005666
CID 6005666
CID 6158114
CID 6158114
CID 6858465
CID 6858465
CID 6902865
CID 6902865
CID 9714818
CID 9714818
CID 9582736
CID 9582736
CID 3038148
CID 3038148

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea (CID 6904465) is 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea is CC(C)(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea?
The InChIKey is WXKKXAMHSBCZEU-KGENOOAVSA-N. The full InChI is InChI=1S/C19H23N3S/c1-19(2,3)17-11-9-16(10-12-17)14-21-22-18(23)20-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H2,20,22,23)/b21-14+.
What are the key properties of 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea?
1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea has a molecular weight of 325.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6904465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).