3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea

C15H20N4OS — CID 19456212

IUPAC3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(C)Cc1ccn(C)n1
InChIInChI=1S/C15H20N4OS/c1-4-20-14-8-6-5-7-13(14)16-15(21)18(2)11-12-9-10-19(3)17-12/h5-10H,4,11H2,1-3H3,(H,16,21)
InChIKeyOFFJZQYAOBRCGN-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.65
Rot. Bonds5

About 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea

3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19456212) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19456212
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(C)Cc1ccn(C)n1
InChIInChI=1S/C15H20N4OS/c1-4-20-14-8-6-5-7-13(14)16-15(21)18(2)11-12-9-10-19(3)17-12/h5-10H,4,11H2,1-3H3,(H,16,21)
InChIKeyOFFJZQYAOBRCGN-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
CID 19464884
1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 19452316
3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456213
1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
CID 19452294
1-(2-ethoxyphenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571887
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
N-[(2-ethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78921714
3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456249
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylacetamide
CID 19452057
N-[2-(2-ethoxyphenoxy)ethyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104724
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
3-ethoxy-1-N-[2-(1-methylpyrazol-3-yl)ethyl]benzene-1,2-diamine
CID 106104073

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19456212) is 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is CCOc1ccccc1NC(=S)N(C)Cc1ccn(C)n1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is OFFJZQYAOBRCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-4-20-14-8-6-5-7-13(14)16-15(21)18(2)11-12-9-10-19(3)17-12/h5-10H,4,11H2,1-3H3,(H,16,21).
What are the key properties of 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 304.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19456212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).