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

C21H23N5S — CID 3904206

IUPAC1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=Cc2c(C)nn(-c3ccccc3)c2C)c1C
InChIInChI=1S/C21H23N5S/c1-14-9-8-12-20(15(14)2)23-21(27)24-22-13-19-16(3)25-26(17(19)4)18-10-6-5-7-11-18/h5-13H,1-4H3,(H2,23,24,27)
InChIKeyRWFXAAKIRXQKAR-UHFFFAOYSA-N
MW377.52 g/mol
LogP4.43
Rot. Bonds4

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

1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 3904206) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID3904206
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1cccc(NC(=S)NN=Cc2c(C)nn(-c3ccccc3)c2C)c1C
InChIInChI=1S/C21H23N5S/c1-14-9-8-12-20(15(14)2)23-21(27)24-22-13-19-16(3)25-26(17(19)4)18-10-6-5-7-11-18/h5-13H,1-4H3,(H2,23,24,27)
InChIKeyRWFXAAKIRXQKAR-UHFFFAOYSA-N
XLogP4.43
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-prop-2-enylthiourea
CID 3660487
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6905031
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 17126791
1-(2,3-dimethylphenyl)-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 6186581
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016
1-(2,3-dimethylphenyl)-3-[(Z)-pyridin-3-ylmethylideneamino]thiourea
CID 6251019
1-(2,3-dimethylphenyl)-3-(pyridin-3-ylmethylideneamino)thiourea
CID 5025380
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea (CID 3904206) is 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea is Cc1cccc(NC(=S)NN=Cc2c(C)nn(-c3ccccc3)c2C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is RWFXAAKIRXQKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-14-9-8-12-20(15(14)2)23-21(27)24-22-13-19-16(3)25-26(17(19)4)18-10-6-5-7-11-18/h5-13H,1-4H3,(H2,23,24,27).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 377.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 3904206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).