1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea

C18H20Cl2N6S — CID 19456094

IUPAC1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
SMILESCCn1cc(Cl)c(CN(C)C(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C18H20Cl2N6S/c1-3-25-11-16(20)17(23-25)12-24(2)18(27)22-15-8-21-26(10-15)9-13-5-4-6-14(19)7-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,27)
InChIKeyVYEFKNVABZLBGW-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.28
Rot. Bonds6

About 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea

1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea (PubChem CID 19456094) has the molecular formula C18H20Cl2N6S and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
PubChem CID19456094
Molecular FormulaC18H20Cl2N6S
Molecular Weight423.37 g/mol
Exact Mass422.08
IUPAC Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
SMILESCCn1cc(Cl)c(CN(C)C(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C18H20Cl2N6S/c1-3-25-11-16(20)17(23-25)12-24(2)18(27)22-15-8-21-26(10-15)9-13-5-4-6-14(19)7-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,27)
InChIKeyVYEFKNVABZLBGW-UHFFFAOYSA-N
XLogP4.28
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19263418
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19267428
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403280
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19401238
1-(1-benzylpyrazol-4-yl)-3-[(4-bromo-1-ethylpyrazol-3-yl)methyl]thiourea
CID 19572053
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456080
4-chloro-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19263530

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea (CID 19456094) is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea is CCn1cc(Cl)c(CN(C)C(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)n1.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?
The InChIKey is VYEFKNVABZLBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6S/c1-3-25-11-16(20)17(23-25)12-24(2)18(27)22-15-8-21-26(10-15)9-13-5-4-6-14(19)7-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,27).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea?
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea has a molecular weight of 423.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea is sourced from PubChem (CID 19456094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).