1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea

C11H20N4OS — CID 19324710

IUPAC1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1cnn(C)c1C
InChIInChI=1S/C11H20N4OS/c1-9-10(8-14-15(9)2)7-13-11(17)12-5-4-6-16-3/h8H,4-7H2,1-3H3,(H2,12,13,17)
InChIKeyDGPLMEAEOGNVAV-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.73
Rot. Bonds6

About 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea

1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 19324710) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID19324710
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1cnn(C)c1C
InChIInChI=1S/C11H20N4OS/c1-9-10(8-14-15(9)2)7-13-11(17)12-5-4-6-16-3/h8H,4-7H2,1-3H3,(H2,12,13,17)
InChIKeyDGPLMEAEOGNVAV-UHFFFAOYSA-N
XLogP0.73
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 115886828
(1,5-dimethylpyrazol-4-yl)methylthiourea
CID 106032933
1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 17283635
1-(1,5-dimethylpyrazol-4-yl)-3-(2-methoxyethyl)thiourea
CID 19343258
1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea
CID 103723905
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
N-(2-aminoethyl)-N'-[(1,5-dimethylpyrazol-4-yl)methyl]oxamide
CID 106033656
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxybutan-2-amine
CID 79579267
3-methoxy-N-[(5-methyl-1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 122166110
4-(1,5-dimethylpyrazol-4-yl)-N-(2-methoxyethyl)butan-1-amine
CID 79584245
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324828

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 19324710) is 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCc1cnn(C)c1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is DGPLMEAEOGNVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-9-10(8-14-15(9)2)7-13-11(17)12-5-4-6-16-3/h8H,4-7H2,1-3H3,(H2,12,13,17).
What are the key properties of 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 256.37 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 19324710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).