1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea

C17H18N6S — CID 5474899

IUPAC1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea
SMILESCN(C)c1ccc(/C=N\NC(=S)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C17H18N6S/c1-23(2)15-7-3-12(4-8-15)10-18-22-17(24)20-14-6-5-13-11-19-21-16(13)9-14/h3-11H,1-2H3,(H,19,21)(H2,20,22,24)/b18-10-
InChIKeyPKIBBPUFYZSXSL-ZDLGFXPLSA-N
MW338.44 g/mol
LogP2.95
Rot. Bonds4

About 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea

1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea (PubChem CID 5474899) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea
PubChem CID5474899
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea
SMILESCN(C)c1ccc(/C=N\NC(=S)Nc2ccc3cn[nH]c3c2)cc1
InChIInChI=1S/C17H18N6S/c1-23(2)15-7-3-12(4-8-15)10-18-22-17(24)20-14-6-5-13-11-19-21-16(13)9-14/h3-11H,1-2H3,(H,19,21)(H2,20,22,24)/b18-10-
InChIKeyPKIBBPUFYZSXSL-ZDLGFXPLSA-N
XLogP2.95
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(1H-indazol-6-yl)-3-(3-methylphenyl)thiourea
CID 3437722
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-(4-ethylphenyl)-3-(1H-indazol-6-yl)thiourea
CID 2396748
1-[3-(dimethylsulfamoyl)phenyl]-3-(1H-indazol-6-yl)thiourea
CID 4235162
4-bromo-N-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 835569
1-(4-methoxyphenyl)-3-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 46372581
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
1-(1H-indazol-6-yl)-3-(4-phenoxyphenyl)thiourea
CID 5115143
N-[4-(diethylamino)phenyl]-N'-(1H-indazol-6-yl)oxamide
CID 108530092
1-(1H-indazol-6-yl)-3-(4-methylphenyl)urea
CID 4256141
N-(3,4-dichlorophenyl)-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 6247065
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea?
The IUPAC name of 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea (CID 5474899) is 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea.
What is the SMILES notation for 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea?
The canonical SMILES for 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea is CN(C)c1ccc(/C=N\NC(=S)Nc2ccc3cn[nH]c3c2)cc1.
What is the InChIKey of 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea?
The InChIKey is PKIBBPUFYZSXSL-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H18N6S/c1-23(2)15-7-3-12(4-8-15)10-18-22-17(24)20-14-6-5-13-11-19-21-16(13)9-14/h3-11H,1-2H3,(H,19,21)(H2,20,22,24)/b18-10-.
What are the key properties of 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea?
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea has a molecular weight of 338.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(1H-indazol-6-yl)thiourea is sourced from PubChem (CID 5474899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).