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

C18H20N4S — CID 19452294

IUPAC1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
SMILESCCn1ccc(CN(C)C(=S)Nc2cccc3ccccc23)n1
InChIInChI=1S/C18H20N4S/c1-3-22-12-11-15(20-22)13-21(2)18(23)19-17-10-6-8-14-7-4-5-9-16(14)17/h4-12H,3,13H2,1-2H3,(H,19,23)
InChIKeyYFOTUGKHMSMQGS-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.88
Rot. Bonds4

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

1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea (PubChem CID 19452294) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
PubChem CID19452294
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
SMILESCCn1ccc(CN(C)C(=S)Nc2cccc3ccccc23)n1
InChIInChI=1S/C18H20N4S/c1-3-22-12-11-15(20-22)13-21(2)18(23)19-17-10-6-8-14-7-4-5-9-16(14)17/h4-12H,3,13H2,1-2H3,(H,19,23)
InChIKeyYFOTUGKHMSMQGS-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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Related Compounds

A-83-01
CID 16218924
N-(2-methyl-2H-indazol-5-yl)thiourea
CID 1491257
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-1-naphthylthiourea
CID 2171105
1-(3,4-dimethylphenyl)-3-(1H-indazol-6-yl)thiourea
CID 3892660
1-[3-(4-Bromophenyl)-1-phenylpyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17558195
N-(1-methyl-1H-indazol-5-yl)thiourea
CID 2768037
1-[3-(1-Methylpyrazol-3-yl)phenyl]-3-phenylurea
CID 2819938
1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine
CID 70764630
5-(1-methylpyrazol-3-yl)-4-phenyl-1H-quinazolin-2-one
CID 137661614
1-methyl-3-[1-(naphthalen-1-ylmethyl)-1H-pyrazol-4-yl]thiourea
CID 972214
4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 2171757
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 134792249

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea (CID 19452294) is 1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea is CCn1ccc(CN(C)C(=S)Nc2cccc3ccccc23)n1.
What is the InChIKey of 1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea?
The InChIKey is YFOTUGKHMSMQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-3-22-12-11-15(20-22)13-21(2)18(23)19-17-10-6-8-14-7-4-5-9-16(14)17/h4-12H,3,13H2,1-2H3,(H,19,23).
What are the key properties of 1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea?
1-[(1-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-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 19452294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).