1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen

C12H18N4S — CID 153376996

IUPAC1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen
SMILESCc1ccc(NC(=S)Nc2ccn(C)n2)cc1.[H][H].[H][H]
InChIInChI=1S/C12H14N4S.2H2/c1-9-3-5-10(6-4-9)13-12(17)14-11-7-8-16(2)15-11;;/h3-8H,1-2H3,(H2,13,14,15,17);2*1H
InChIKeyXKBQLGAAHGEUOI-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.03
Rot. Bonds2

About 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen

1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen (PubChem CID 153376996) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen
PubChem CID153376996
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen
SMILESCc1ccc(NC(=S)Nc2ccn(C)n2)cc1.[H][H].[H][H]
InChIInChI=1S/C12H14N4S.2H2/c1-9-3-5-10(6-4-9)13-12(17)14-11-7-8-16(2)15-11;;/h3-8H,1-2H3,(H2,13,14,15,17);2*1H
InChIKeyXKBQLGAAHGEUOI-UHFFFAOYSA-N
XLogP3.03
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen?
The IUPAC name of 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen (CID 153376996) is 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen.
What is the SMILES notation for 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen?
The canonical SMILES for 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen is Cc1ccc(NC(=S)Nc2ccn(C)n2)cc1.[H][H].[H][H].
What is the InChIKey of 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen?
The InChIKey is XKBQLGAAHGEUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S.2H2/c1-9-3-5-10(6-4-9)13-12(17)14-11-7-8-16(2)15-11;;/h3-8H,1-2H3,(H2,13,14,15,17);2*1H.
What are the key properties of 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen?
1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen has a molecular weight of 250.37 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen is sourced from PubChem (CID 153376996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).