1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea

C19H19N5OS — CID 9071653

IUPAC1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1OC
InChIInChI=1S/C19H19N5OS/c1-20-19(26)22-21-12-14-13-24(15-8-4-3-5-9-15)23-18(14)16-10-6-7-11-17(16)25-2/h3-13H,1-2H3,(H2,20,22,26)/b21-12-
InChIKeyCCKWPDGQGOOCCS-MTJSOVHGSA-N
MW365.46 g/mol
LogP2.98
Rot. Bonds5

About 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea

1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea (PubChem CID 9071653) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea
PubChem CID9071653
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1OC
InChIInChI=1S/C19H19N5OS/c1-20-19(26)22-21-12-14-13-24(15-8-4-3-5-9-15)23-18(14)16-10-6-7-11-17(16)25-2/h3-13H,1-2H3,(H2,20,22,26)/b21-12-
InChIKeyCCKWPDGQGOOCCS-MTJSOVHGSA-N
XLogP2.98
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.98
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

ethyl N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075938
4-amino-N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9070760
2-fluoro-N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9235806
N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013569
2-(2-methoxyphenoxy)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 5456741
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
[(E)-[3-(1-methylindol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 5344334
methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075461
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8979878
N-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2369310
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea (CID 9071653) is 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1OC.
What is the InChIKey of 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea?
The InChIKey is CCKWPDGQGOOCCS-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-20-19(26)22-21-12-14-13-24(15-8-4-3-5-9-15)23-18(14)16-10-6-7-11-17(16)25-2/h3-13H,1-2H3,(H2,20,22,26)/b21-12-.
What are the key properties of 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea?
1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea has a molecular weight of 365.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 9071653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).