1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea

C20H26N6S — CID 4777534

IUPAC1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)NCCCn2cccn2)c1C
InChIInChI=1S/C20H26N6S/c1-15-8-4-5-9-18(15)14-26-17(3)19(16(2)24-26)23-20(27)21-10-6-12-25-13-7-11-22-25/h4-5,7-9,11,13H,6,10,12,14H2,1-3H3,(H2,21,23,27)
InChIKeyXSSMERZYPMEJHD-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.43
Rot. Bonds7

About 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea

1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea (PubChem CID 4777534) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
PubChem CID4777534
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)NCCCn2cccn2)c1C
InChIInChI=1S/C20H26N6S/c1-15-8-4-5-9-18(15)14-26-17(3)19(16(2)24-26)23-20(27)21-10-6-12-25-13-7-11-22-25/h4-5,7-9,11,13H,6,10,12,14H2,1-3H3,(H2,21,23,27)
InChIKeyXSSMERZYPMEJHD-UHFFFAOYSA-N
XLogP3.43
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573164
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(4-bromopyrazol-1-yl)propyl]thiourea
CID 19334296
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19407842
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea
CID 19583484
1-(tert-butylamino)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 4777453
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19343693
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572989
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344278
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343971

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea (CID 4777534) is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea is Cc1ccccc1Cn1nc(C)c(NC(=S)NCCCn2cccn2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea?
The InChIKey is XSSMERZYPMEJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S/c1-15-8-4-5-9-18(15)14-26-17(3)19(16(2)24-26)23-20(27)21-10-6-12-25-13-7-11-22-25/h4-5,7-9,11,13H,6,10,12,14H2,1-3H3,(H2,21,23,27).
What are the key properties of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea?
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea has a molecular weight of 382.54 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea is sourced from PubChem (CID 4777534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).