1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea

C18H20N4S — CID 19464733

IUPAC1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
SMILESCCn1nccc1CN(C)C(=S)Nc1cccc2ccccc12
InChIInChI=1S/C18H20N4S/c1-3-22-15(11-12-19-22)13-21(2)18(23)20-17-10-6-8-14-7-4-5-9-16(14)17/h4-12H,3,13H2,1-2H3,(H,20,23)
InChIKeyFCMVUASKBRZZHM-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.88
Rot. Bonds4

About 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea

1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea (PubChem CID 19464733) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
PubChem CID19464733
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
SMILESCCn1nccc1CN(C)C(=S)Nc1cccc2ccccc12
InChIInChI=1S/C18H20N4S/c1-3-22-15(11-12-19-22)13-21(2)18(23)20-17-10-6-8-14-7-4-5-9-16(14)17/h4-12H,3,13H2,1-2H3,(H,20,23)
InChIKeyFCMVUASKBRZZHM-UHFFFAOYSA-N
XLogP3.88
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
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-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea (CID 19464733) is 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea is CCn1nccc1CN(C)C(=S)Nc1cccc2ccccc12.
What is the InChIKey of 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea?
The InChIKey is FCMVUASKBRZZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-3-22-15(11-12-19-22)13-21(2)18(23)20-17-10-6-8-14-7-4-5-9-16(14)17/h4-12H,3,13H2,1-2H3,(H,20,23).
What are the key properties of 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea?
1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea has a molecular weight of 324.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 19464733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).