1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea

C17H18Cl2N6S — CID 19445884

IUPAC1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)Nc3cc(Cl)ccc3Cl)cn2)c1C
InChIInChI=1S/C17H18Cl2N6S/c1-3-25-11(2)12(7-21-25)9-24-10-14(8-20-24)22-17(26)23-16-6-13(18)4-5-15(16)19/h4-8,10H,3,9H2,1-2H3,(H2,22,23,26)
InChIKeyDJBPPFOKYZQXEA-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.57
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea

1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445884) has the molecular formula C17H18Cl2N6S and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
PubChem CID19445884
Molecular FormulaC17H18Cl2N6S
Molecular Weight409.35 g/mol
Exact Mass408.07
IUPAC Name1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
SMILESCCn1ncc(Cn2cc(NC(=S)Nc3cc(Cl)ccc3Cl)cn2)c1C
InChIInChI=1S/C17H18Cl2N6S/c1-3-25-11(2)12(7-21-25)9-24-10-14(8-20-24)22-17(26)23-16-6-13(18)4-5-15(16)19/h4-8,10H,3,9H2,1-2H3,(H2,22,23,26)
InChIKeyDJBPPFOKYZQXEA-UHFFFAOYSA-N
XLogP4.57
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
CID 19325091
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649
1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445621
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
1-(2-ethoxyphenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445890
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322
4-[(4-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289692
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19572831
1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445881
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334410

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 19445884) is 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is CCn1ncc(Cn2cc(NC(=S)Nc3cc(Cl)ccc3Cl)cn2)c1C.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is DJBPPFOKYZQXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6S/c1-3-25-11(2)12(7-21-25)9-24-10-14(8-20-24)22-17(26)23-16-6-13(18)4-5-15(16)19/h4-8,10H,3,9H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?
1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 409.35 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).