1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea

C13H13Cl2N5S — CID 6884492

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N5S/c1-8-9(7-20(2)19-8)6-16-18-13(21)17-12-4-3-10(14)5-11(12)15/h3-7H,1-2H3,(H2,17,18,21)/b16-6+
InChIKeyWXBJDZQMERTQSM-OMCISZLKSA-N
MW342.26 g/mol
LogP3.36
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea

1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 6884492) has the molecular formula C13H13Cl2N5S and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID6884492
Molecular FormulaC13H13Cl2N5S
Molecular Weight342.26 g/mol
Exact Mass341.03
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N5S/c1-8-9(7-20(2)19-8)6-16-18-13(21)17-12-4-3-10(14)5-11(12)15/h3-7H,1-2H3,(H2,17,18,21)/b16-6+
InChIKeyWXBJDZQMERTQSM-OMCISZLKSA-N
XLogP3.36
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.36
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

N-(4-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 842009
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
(2E)-N-(2,4-dichlorophenyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884691
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6902821
5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde N-methylthiosemicarbazone
CID 9564687
4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 842639
1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 135679508
N-[(2,4-dichlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
CID 49844835
1-(4-Chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea
CID 2808811
1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
CID 135473029
1-(3-Chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 2954831

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea (CID 6884492) is 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea is Cc1nn(C)cc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is WXBJDZQMERTQSM-OMCISZLKSA-N. The full InChI is InChI=1S/C13H13Cl2N5S/c1-8-9(7-20(2)19-8)6-16-18-13(21)17-12-4-3-10(14)5-11(12)15/h3-7H,1-2H3,(H2,17,18,21)/b16-6+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 342.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 6884492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).