1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea

C15H17Cl2N5S — CID 6884691

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea
SMILESCCn1nc(C)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C15H17Cl2N5S/c1-4-22-10(3)12(9(2)21-22)8-18-20-15(23)19-14-6-5-11(16)7-13(14)17/h5-8H,4H2,1-3H3,(H2,19,20,23)/b18-8+
InChIKeyCGOZCMXITNVFLP-QGMBQPNBSA-N
MW370.31 g/mol
LogP4.15
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea

1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 6884691) has the molecular formula C15H17Cl2N5S and a molecular weight of 370.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID6884691
Molecular FormulaC15H17Cl2N5S
Molecular Weight370.31 g/mol
Exact Mass369.06
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea
SMILESCCn1nc(C)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C15H17Cl2N5S/c1-4-22-10(3)12(9(2)21-22)8-18-20-15(23)19-14-6-5-11(16)7-13(14)17/h5-8H,4H2,1-3H3,(H2,19,20,23)/b18-8+
InChIKeyCGOZCMXITNVFLP-QGMBQPNBSA-N
XLogP4.15
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.15
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

(2E)-N-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884492
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6901649
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
4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 6905120
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
4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 6905714
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970401
1-[[5-Chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 2347359
5-Amino-1-(2,4-dichlorophenyl)-3-methylpyrazole-4-carbothioamide
CID 13496608
1-[[5-Chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 2399175

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea (CID 6884691) is 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea is CCn1nc(C)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is CGOZCMXITNVFLP-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H17Cl2N5S/c1-4-22-10(3)12(9(2)21-22)8-18-20-15(23)19-14-6-5-11(16)7-13(14)17/h5-8H,4H2,1-3H3,(H2,19,20,23)/b18-8+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 370.31 g/mol, XLogP of 4.15, 4 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-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 6884691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).