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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Related Compounds

N1-methyl-2-[4-(dimethylamino)benzylidene]hydrazine-1-carbothioamide
CID 7728946
1-[(E)-[4-(Dimethylamino)phenyl]methylideneamino]-3-(3-methoxypropyl)thiourea
CID 5939421
5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
4-(Dimethylamino)benzaldehyde thiosemicarbazone
CID 6436743
4-Nitrobenzaldehyde N-phenylthiosemicarbazone
CID 6864430
3-Nitrobenzaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875570
1-(2-methylprop-2-enyl)-3-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 5946402
N-benzyl-N-isopropyl-N'-(4-methylphenyl)thiourea
CID 2731779
N-[4-[(E)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 6003139
N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 6903250
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 6904122

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).