1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea

C19H22Cl2N6S — CID 19571916

IUPAC1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1ccc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)n1
InChIInChI=1S/C19H22Cl2N6S/c1-4-26-8-7-15(25-26)10-22-19(28)23-18-12(2)24-27(13(18)3)11-14-5-6-16(20)17(21)9-14/h5-9H,4,10-11H2,1-3H3,(H2,22,23,28)
InChIKeyMYZXYWJJULJJGO-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.56
Rot. Bonds6

About 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19571916) has the molecular formula C19H22Cl2N6S and a molecular weight of 437.40 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
PubChem CID19571916
Molecular FormulaC19H22Cl2N6S
Molecular Weight437.40 g/mol
Exact Mass436.10
IUPAC Name1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1ccc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)n1
InChIInChI=1S/C19H22Cl2N6S/c1-4-26-8-7-15(25-26)10-22-19(28)23-18-12(2)24-27(13(18)3)11-14-5-6-16(20)17(21)9-14/h5-9H,4,10-11H2,1-3H3,(H2,22,23,28)
InChIKeyMYZXYWJJULJJGO-UHFFFAOYSA-N
XLogP4.56
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.56
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-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324975
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571865
1-(3,4-dichlorophenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571907
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334409
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-prop-2-enylthiourea
CID 19677742
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456049
1-(3-chloro-4-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677727
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677717
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea (CID 19571916) is 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea is CCn1ccc(CNC(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)n1.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is MYZXYWJJULJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N6S/c1-4-26-8-7-15(25-26)10-22-19(28)23-18-12(2)24-27(13(18)3)11-14-5-6-16(20)17(21)9-14/h5-9H,4,10-11H2,1-3H3,(H2,22,23,28).
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea?
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 437.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19571916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).