1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea

C15H20N4OS — CID 19452318

IUPAC1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
SMILESCCn1ccc(CN(C)C(=S)Nc2cccc(OC)c2)n1
InChIInChI=1S/C15H20N4OS/c1-4-19-9-8-13(17-19)11-18(2)15(21)16-12-6-5-7-14(10-12)20-3/h5-10H,4,11H2,1-3H3,(H,16,21)
InChIKeyXLNWKYJTOSFZRQ-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.74
Rot. Bonds5

About 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea

1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea (PubChem CID 19452318) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
PubChem CID19452318
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
SMILESCCn1ccc(CN(C)C(=S)Nc2cccc(OC)c2)n1
InChIInChI=1S/C15H20N4OS/c1-4-19-9-8-13(17-19)11-18(2)15(21)16-12-6-5-7-14(10-12)20-3/h5-10H,4,11H2,1-3H3,(H,16,21)
InChIKeyXLNWKYJTOSFZRQ-UHFFFAOYSA-N
XLogP2.74
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
CID 19452294
1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
CID 8600127
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19456123
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea
CID 19571953
1-ethyl-N-(3-methoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 19474230
2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 22194265
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 8768028
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4150044
1-[(3-methoxyphenyl)methyl]-1,3-dimethylthiourea
CID 7944505

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea?
The IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea (CID 19452318) is 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea is CCn1ccc(CN(C)C(=S)Nc2cccc(OC)c2)n1.
What is the InChIKey of 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea?
The InChIKey is XLNWKYJTOSFZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-4-19-9-8-13(17-19)11-18(2)15(21)16-12-6-5-7-14(10-12)20-3/h5-10H,4,11H2,1-3H3,(H,16,21).
What are the key properties of 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea?
1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea has a molecular weight of 304.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea is sourced from PubChem (CID 19452318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).