1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea

C16H18N4S — CID 6862754

IUPAC1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea
SMILESCN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H18N4S/c1-20(2)15-10-8-13(9-11-15)12-17-19-16(21)18-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,18,19,21)/b17-12+
InChIKeyHBLLYJOWYYMLSE-SFQUDFHCSA-N
MW298.42 g/mol
LogP3.07
Rot. Bonds4

About 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea

1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 6862754) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea
PubChem CID6862754
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea
SMILESCN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H18N4S/c1-20(2)15-10-8-13(9-11-15)12-17-19-16(21)18-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,18,19,21)/b17-12+
InChIKeyHBLLYJOWYYMLSE-SFQUDFHCSA-N
XLogP3.07
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.07
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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea (CID 6862754) is 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea is CN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is HBLLYJOWYYMLSE-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H18N4S/c1-20(2)15-10-8-13(9-11-15)12-17-19-16(21)18-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,18,19,21)/b17-12+.
What are the key properties of 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 298.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6862754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).