[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea

C19H19N5O2S — CID 6902564

IUPAC[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C19H19N5O2S/c1-25-16-9-8-13(10-17(16)26-2)18-14(11-21-22-19(20)27)12-24(23-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H3,20,22,27)/b21-11+
InChIKeyGXYGKYDRUGRFRE-SRZZPIQSSA-N
MW381.46 g/mol
LogP2.72
Rot. Bonds6

About [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea

[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea (PubChem CID 6902564) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
PubChem CID6902564
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C19H19N5O2S/c1-25-16-9-8-13(10-17(16)26-2)18-14(11-21-22-19(20)27)12-24(23-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H3,20,22,27)/b21-11+
InChIKeyGXYGKYDRUGRFRE-SRZZPIQSSA-N
XLogP2.72
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
(3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazol-4-YL)methanol
CID 2060907
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
4-(4-Methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole
CID 141435674
4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 767167
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977088
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 2176456
1-Allyl-3-[[3-(4-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methyleneamino]thiourea
CID 6882821
(E)-1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6903053
(NE)-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 6905154
1-[[3-(3,4-Dimethoxyphenyl)-1-phenyl-pyrazol-4-yl]methyleneamino]-3-isopropyl-thiourea
CID 6905413

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea (CID 6902564) is [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC.
What is the InChIKey of [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is GXYGKYDRUGRFRE-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-25-16-9-8-13(10-17(16)26-2)18-14(11-21-22-19(20)27)12-24(23-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H3,20,22,27)/b21-11+.
What are the key properties of [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
[(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 381.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 6902564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).