1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea

C18H21N7OS — CID 4862649

IUPAC1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1ccn(CC(=O)NNC(=S)Nc2cnn(Cc3ccccc3C)c2)n1
InChIInChI=1S/C18H21N7OS/c1-13-5-3-4-6-15(13)10-25-11-16(9-19-25)20-18(27)22-21-17(26)12-24-8-7-14(2)23-24/h3-9,11H,10,12H2,1-2H3,(H,21,26)(H2,20,22,27)
InChIKeyXAWYIBGPUQKMNL-UHFFFAOYSA-N
MW383.48 g/mol
LogP1.76
Rot. Bonds5

About 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea

1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 4862649) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID4862649
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1ccn(CC(=O)NNC(=S)Nc2cnn(Cc3ccccc3C)c2)n1
InChIInChI=1S/C18H21N7OS/c1-13-5-3-4-6-15(13)10-25-11-16(9-19-25)20-18(27)22-21-17(26)12-24-8-7-14(2)23-24/h3-9,11H,10,12H2,1-2H3,(H,21,26)(H2,20,22,27)
InChIKeyXAWYIBGPUQKMNL-UHFFFAOYSA-N
XLogP1.76
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea 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

1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502079
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
CID 842890
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19346309
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19401688
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
1-[3-(diethylamino)propyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342891
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
CID 19343584
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19324958
1,3-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 5074181

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (CID 4862649) is 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is Cc1ccn(CC(=O)NNC(=S)Nc2cnn(Cc3ccccc3C)c2)n1.
What is the InChIKey of 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is XAWYIBGPUQKMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-13-5-3-4-6-15(13)10-25-11-16(9-19-25)20-18(27)22-21-17(26)12-24-8-7-14(2)23-24/h3-9,11H,10,12H2,1-2H3,(H,21,26)(H2,20,22,27).
What are the key properties of 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 383.48 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 4862649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).