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

C15H20N4S — CID 19454088

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2cnn(C)c2C)c1
InChIInChI=1S/C15H20N4S/c1-11-6-5-7-14(8-11)17-15(20)18(3)10-13-9-16-19(4)12(13)2/h5-9H,10H2,1-4H3,(H,17,20)
InChIKeyFPVRINCWVYBTQZ-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.87
Rot. Bonds3

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

1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea (PubChem CID 19454088) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
PubChem CID19454088
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2cnn(C)c2C)c1
InChIInChI=1S/C15H20N4S/c1-11-6-5-7-14(8-11)17-15(20)18(3)10-13-9-16-19(4)12(13)2/h5-9H,10H2,1-4H3,(H,17,20)
InChIKeyFPVRINCWVYBTQZ-UHFFFAOYSA-N
XLogP2.87
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19464862
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,3-dimethylbenzamide
CID 19456305
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
CID 19454148
1-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 9231683
1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214527
3-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylthiourea
CID 19454139
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19456123
3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
CID 9235525
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
CID 7942269
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzamide
CID 19456466
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea (CID 19454088) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(C)Cc2cnn(C)c2C)c1.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The InChIKey is FPVRINCWVYBTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-11-6-5-7-14(8-11)17-15(20)18(3)10-13-9-16-19(4)12(13)2/h5-9H,10H2,1-4H3,(H,17,20).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea has a molecular weight of 288.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 19454088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).