1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea

C12H22N4OS — CID 115886828

IUPAC1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCCc1nn(C)cc1CNC(=S)NCCCOC
InChIInChI=1S/C12H22N4OS/c1-4-11-10(9-16(2)15-11)8-14-12(18)13-6-5-7-17-3/h9H,4-8H2,1-3H3,(H2,13,14,18)
InChIKeyRBFGUASCSOMUTA-UHFFFAOYSA-N
MW270.40 g/mol
LogP0.98
Rot. Bonds7

About 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea

1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 115886828) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID115886828
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCCc1nn(C)cc1CNC(=S)NCCCOC
InChIInChI=1S/C12H22N4OS/c1-4-11-10(9-16(2)15-11)8-14-12(18)13-6-5-7-17-3/h9H,4-8H2,1-3H3,(H2,13,14,18)
InChIKeyRBFGUASCSOMUTA-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
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

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 103893940
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324710
1-(3-methoxypropyl)-3-[(1-methylpyrrol-3-yl)methyl]thiourea
CID 103723905
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid
CID 115991082
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
CID 102810428
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 112549263
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
1-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 103618329
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
CID 112549164
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113347469
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-hydroxy-2-methylpropanamide
CID 103430361

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea (CID 115886828) is 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea is CCc1nn(C)cc1CNC(=S)NCCCOC.
What is the InChIKey of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is RBFGUASCSOMUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-11-10(9-16(2)15-11)8-14-12(18)13-6-5-7-17-3/h9H,4-8H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea?
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 270.40 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 115886828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).