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

C20H20ClN5OS — CID 9316266

IUPAC1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C\c1c(C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20ClN5OS/c1-13-16(21)10-7-11-17(13)23-20(28)24-22-12-18-14(2)19(27)26(25(18)3)15-8-5-4-6-9-15/h4-12H,1-3H3,(H2,23,24,28)/b22-12-
InChIKeyQPASWBJDFARNHB-UUYOSTAYSA-N
MW413.93 g/mol
LogP3.77
Rot. Bonds4

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

1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea (PubChem CID 9316266) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea
PubChem CID9316266
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C\c1c(C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20ClN5OS/c1-13-16(21)10-7-11-17(13)23-20(28)24-22-12-18-14(2)19(27)26(25(18)3)15-8-5-4-6-9-15/h4-12H,1-3H3,(H2,23,24,28)/b22-12-
InChIKeyQPASWBJDFARNHB-UUYOSTAYSA-N
XLogP3.77
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135702151
1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 18274297
1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
CID 9466397
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 92879097
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 1180673
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784809
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
N-(3-chloro-2-methylphenyl)-N'-[(Z)-(2-chlorophenyl)methylideneamino]pentanediamide
CID 126267690
1-(3-chloro-2-methylphenyl)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]urea
CID 135545371
[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9316261
1-(3-chloro-2-methylphenyl)-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4230604

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea (CID 9316266) is 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea is Cc1c(Cl)cccc1NC(=S)N/N=C\c1c(C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea?
The InChIKey is QPASWBJDFARNHB-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c1-13-16(21)10-7-11-17(13)23-20(28)24-22-12-18-14(2)19(27)26(25(18)3)15-8-5-4-6-9-15/h4-12H,1-3H3,(H2,23,24,28)/b22-12-.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea has a molecular weight of 413.93 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 9316266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).