1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea

C16H22N4S — CID 2207063

IUPAC1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccc(CNC(=S)NCCCn2nccc2C)cc1
InChIInChI=1S/C16H22N4S/c1-13-4-6-15(7-5-13)12-18-16(21)17-9-3-11-20-14(2)8-10-19-20/h4-8,10H,3,9,11-12H2,1-2H3,(H2,17,18,21)
InChIKeyGSVWZXAZBBFRMY-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.55
Rot. Bonds6

About 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea

1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 2207063) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
PubChem CID2207063
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccc(CNC(=S)NCCCn2nccc2C)cc1
InChIInChI=1S/C16H22N4S/c1-13-4-6-15(7-5-13)12-18-16(21)17-9-3-11-20-14(2)8-10-19-20/h4-8,10H,3,9,11-12H2,1-2H3,(H2,17,18,21)
InChIKeyGSVWZXAZBBFRMY-UHFFFAOYSA-N
XLogP2.55
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.55
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-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
CID 4768423
1-[3-(5-methylpyrazol-1-yl)propyl]-3-naphthalen-1-ylthiourea
CID 19572908
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea
CID 17300729
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
7-(4-methylphenyl)-N-[3-(5-methylpyrazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19327901
1-[(4-chlorophenyl)methyl]-3-[3-(4-chloropyrazol-1-yl)propyl]thiourea
CID 17298156
ethane;N-methyl-2-(5-methylpyrazol-1-yl)ethanamine
CID 156847760
1-(4-methylphenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
CID 17283784
4-bromo-1,3-dimethyl-N-[3-(5-methylpyrazol-1-yl)propyl]pyrazole-5-carboxamide
CID 19480499
1-methyl-4-[3-(5-methylpyrazol-1-yl)propylcarbamoyl]pyrazole-5-carboxylic acid
CID 19623863

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea (CID 2207063) is 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea is Cc1ccc(CNC(=S)NCCCn2nccc2C)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is GSVWZXAZBBFRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-13-4-6-15(7-5-13)12-18-16(21)17-9-3-11-20-14(2)8-10-19-20/h4-8,10H,3,9,11-12H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea?
1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 302.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 2207063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).