1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea

C17H18N4S — CID 2171105

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea
SMILESCCn1cc(CNC(=S)Nc2cccc3ccccc23)cn1
InChIInChI=1S/C17H18N4S/c1-2-21-12-13(11-19-21)10-18-17(22)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,11-12H,2,10H2,1H3,(H2,18,20,22)
InChIKeyGITBRWAWESCPAN-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.54
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea

1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea (PubChem CID 2171105) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea
PubChem CID2171105
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea
SMILESCCn1cc(CNC(=S)Nc2cccc3ccccc23)cn1
InChIInChI=1S/C17H18N4S/c1-2-21-12-13(11-19-21)10-18-17(22)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,11-12H,2,10H2,1H3,(H2,18,20,22)
InChIKeyGITBRWAWESCPAN-UHFFFAOYSA-N
XLogP3.54
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.54
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-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea (CID 2171105) is 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea is CCn1cc(CNC(=S)Nc2cccc3ccccc23)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea?
The InChIKey is GITBRWAWESCPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-2-21-12-13(11-19-21)10-18-17(22)20-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,11-12H,2,10H2,1H3,(H2,18,20,22).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea?
1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea has a molecular weight of 310.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 2171105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).