1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea

C11H20N4O2S — CID 113226468

IUPAC1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCCn1cc(NC(=S)NC(C)COC)cn1
InChIInChI=1S/C11H20N4O2S/c1-9(8-17-3)13-11(18)14-10-6-12-15(7-10)4-5-16-2/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14,18)
InChIKeyPDWXBKCKGQZUJK-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.85
Rot. Bonds7

About 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea

1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 113226468) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea
PubChem CID113226468
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCCn1cc(NC(=S)NC(C)COC)cn1
InChIInChI=1S/C11H20N4O2S/c1-9(8-17-3)13-11(18)14-10-6-12-15(7-10)4-5-16-2/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14,18)
InChIKeyPDWXBKCKGQZUJK-UHFFFAOYSA-N
XLogP0.85
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 113226469
(2R)-2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119292252
1-(2-methoxyethyl)-N-(4-methylpentan-2-yl)pyrazol-4-amine
CID 43729075
2-N-[1-(2-methoxyethyl)pyrazol-4-yl]propane-1,2-diamine
CID 103388669
2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methylbutanamide;hydrochloride
CID 119292257
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-4-methylpentanoic acid
CID 78976075
methyl N-[(2R)-1-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 95148726
N-[(2S)-1-methoxypropan-2-yl]-1-propylpyrazol-4-amine
CID 97338513
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1S)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031893
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94031894
(2R)-3-hydroxy-2-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]propanoic acid
CID 80756362

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea (CID 113226468) is 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea is COCCn1cc(NC(=S)NC(C)COC)cn1.
What is the InChIKey of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is PDWXBKCKGQZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-9(8-17-3)13-11(18)14-10-6-12-15(7-10)4-5-16-2/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea?
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 272.37 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 113226468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).