1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea

C19H18N4S — CID 3687140

IUPAC1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea
SMILESCc1cnc(CNC(=S)Nc2ccccc2-c2ccccc2)cn1
InChIInChI=1S/C19H18N4S/c1-14-11-21-16(12-20-14)13-22-19(24)23-18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H2,22,23,24)
InChIKeyVUCMURYGQJDPPM-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.94
Rot. Bonds4

About 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea

1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea (PubChem CID 3687140) has the molecular formula C19H18N4S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea
PubChem CID3687140
Molecular FormulaC19H18N4S
Molecular Weight334.45 g/mol
Exact Mass334.13
IUPAC Name1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea
SMILESCc1cnc(CNC(=S)Nc2ccccc2-c2ccccc2)cn1
InChIInChI=1S/C19H18N4S/c1-14-11-21-16(12-20-14)13-22-19(24)23-18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H2,22,23,24)
InChIKeyVUCMURYGQJDPPM-UHFFFAOYSA-N
XLogP3.94
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.94
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-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea?
The IUPAC name of 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea (CID 3687140) is 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea.
What is the SMILES notation for 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea?
The canonical SMILES for 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea is Cc1cnc(CNC(=S)Nc2ccccc2-c2ccccc2)cn1.
What is the InChIKey of 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea?
The InChIKey is VUCMURYGQJDPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S/c1-14-11-21-16(12-20-14)13-22-19(24)23-18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea?
1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea has a molecular weight of 334.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylpyrazin-2-yl)methyl]-3-(2-phenylphenyl)thiourea is sourced from PubChem (CID 3687140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).