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

C20H21N5O3S — CID 1191642

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C20H21N5O3S/c1-13-18(19(27)25(24(13)2)15-7-5-4-6-8-15)22-20(29)23-21-12-14-9-10-16(26)17(11-14)28-3/h4-12,26H,1-3H3,(H2,22,23,29)
InChIKeyAIHGUERSCNMINM-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.52
Rot. Bonds5

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

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 1191642) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID1191642
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C20H21N5O3S/c1-13-18(19(27)25(24(13)2)15-7-5-4-6-8-15)22-20(29)23-21-12-14-9-10-16(26)17(11-14)28-3/h4-12,26H,1-3H3,(H2,22,23,29)
InChIKeyAIHGUERSCNMINM-UHFFFAOYSA-N
XLogP2.52
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Related Compounds

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 168535793
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6870089
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135635862
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4160044
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 136690200
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]oxamide
CID 3671481
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953887
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527123
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4129697

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 1191642) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is COc1cc(C=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is AIHGUERSCNMINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-18(19(27)25(24(13)2)15-7-5-4-6-8-15)22-20(29)23-21-12-14-9-10-16(26)17(11-14)28-3/h4-12,26H,1-3H3,(H2,22,23,29).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 411.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 1191642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).