1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea

C19H24N6S — CID 19326966

IUPAC1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1nccc1CNC(=S)Nc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C19H24N6S/c1-4-24-17(10-11-21-24)12-20-19(26)22-18-14(2)23-25(15(18)3)13-16-8-6-5-7-9-16/h5-11H,4,12-13H2,1-3H3,(H2,20,22,26)
InChIKeyURTXGHUYCLGOIX-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.25
Rot. Bonds6

About 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea

1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19326966) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
PubChem CID19326966
Molecular FormulaC19H24N6S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
SMILESCCn1nccc1CNC(=S)Nc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C19H24N6S/c1-4-24-17(10-11-21-24)12-20-19(26)22-18-14(2)23-25(15(18)3)13-16-8-6-5-7-9-16/h5-11H,4,12-13H2,1-3H3,(H2,20,22,26)
InChIKeyURTXGHUYCLGOIX-UHFFFAOYSA-N
XLogP3.25
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.25
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-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19677964
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445972
1-benzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343683
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
CID 19326949
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-cyclopentylthiourea
CID 19677960

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea (CID 19326966) is 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea is CCn1nccc1CNC(=S)Nc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is URTXGHUYCLGOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-4-24-17(10-11-21-24)12-20-19(26)22-18-14(2)23-25(15(18)3)13-16-8-6-5-7-9-16/h5-11H,4,12-13H2,1-3H3,(H2,20,22,26).
What are the key properties of 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea?
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 368.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19326966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).