1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea

C19H19N5O2S — CID 135517161

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESCc1c(NC(=S)N/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H19N5O2S/c1-13-17(18(26)24(23(13)2)15-9-4-3-5-10-15)21-19(27)22-20-12-14-8-6-7-11-16(14)25/h3-12,25H,1-2H3,(H2,21,22,27)/b20-12-
InChIKeyOAGNFKCWXVXZJD-NDENLUEZSA-N
MW381.46 g/mol
LogP2.51
Rot. Bonds4

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135517161) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135517161
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
SMILESCc1c(NC(=S)N/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H19N5O2S/c1-13-17(18(26)24(23(13)2)15-9-4-3-5-10-15)21-19(27)22-20-12-14-8-6-7-11-16(14)25/h3-12,25H,1-2H3,(H2,21,22,27)/b20-12-
InChIKeyOAGNFKCWXVXZJD-NDENLUEZSA-N
XLogP2.51
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea (CID 135517161) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea is Cc1c(NC(=S)N/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is OAGNFKCWXVXZJD-NDENLUEZSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-13-17(18(26)24(23(13)2)15-9-4-3-5-10-15)21-19(27)22-20-12-14-8-6-7-11-16(14)25/h3-12,25H,1-2H3,(H2,21,22,27)/b20-12-.
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 381.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135517161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).