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

C12H22N4OS — CID 19333396

IUPAC1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1cc(C)n(C)n1
InChIInChI=1S/C12H22N4OS/c1-4-17-7-5-6-13-12(18)14-9-11-8-10(2)16(3)15-11/h8H,4-7,9H2,1-3H3,(H2,13,14,18)
InChIKeyAMIDLKZHLCRGOB-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.12
Rot. Bonds7

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

1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 19333396) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
PubChem CID19333396
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCc1cc(C)n(C)n1
InChIInChI=1S/C12H22N4OS/c1-4-17-7-5-6-13-12(18)14-9-11-8-10(2)16(3)15-11/h8H,4-7,9H2,1-3H3,(H2,13,14,18)
InChIKeyAMIDLKZHLCRGOB-UHFFFAOYSA-N
XLogP1.12
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.12
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-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 19584926
1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 17380994
1-(3-ethoxypropyl)-3-[(5-methylthiophen-2-yl)methyl]thiourea
CID 113224031
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19324836
1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea
CID 106390691
1-(3-ethoxypropyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574620
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 17282045
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 115579082
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456213
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea (CID 19333396) is 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCc1cc(C)n(C)n1.
What is the InChIKey of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is AMIDLKZHLCRGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-17-7-5-6-13-12(18)14-9-11-8-10(2)16(3)15-11/h8H,4-7,9H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea?
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 270.40 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 19333396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).