1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea

C15H20N4S — CID 19334364

IUPAC1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCn2ccc(C)n2)cc1
InChIInChI=1S/C15H20N4S/c1-12-4-6-14(7-5-12)17-15(20)16-9-3-10-19-11-8-13(2)18-19/h4-8,11H,3,9-10H2,1-2H3,(H2,16,17,20)
InChIKeyXTJYHFPHGRFBPB-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.88
Rot. Bonds5

About 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea

1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 19334364) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
PubChem CID19334364
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCn2ccc(C)n2)cc1
InChIInChI=1S/C15H20N4S/c1-12-4-6-14(7-5-12)17-15(20)16-9-3-10-19-11-8-13(2)18-19/h4-8,11H,3,9-10H2,1-2H3,(H2,16,17,20)
InChIKeyXTJYHFPHGRFBPB-UHFFFAOYSA-N
XLogP2.88
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334374
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334410
1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334388
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334409
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
2-(3-methylpyrazol-1-yl)ethyl N-(4-methylphenyl)carbamate
CID 583695
1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389873
4-methyl-N-[3-(3-methylpyrazol-1-yl)propyl]benzenesulfonamide
CID 22207260
N-[3-(3-methylpyrazol-1-yl)propyl]butanamide
CID 19323910
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea (CID 19334364) is 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea is Cc1ccc(NC(=S)NCCCn2ccc(C)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is XTJYHFPHGRFBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-12-4-6-14(7-5-12)17-15(20)16-9-3-10-19-11-8-13(2)18-19/h4-8,11H,3,9-10H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea?
1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 288.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19334364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).