1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea

C12H16N4O2S — CID 19583437

IUPAC1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
SMILESCCOCn1cc(NC(=S)NCc2ccco2)cn1
InChIInChI=1S/C12H16N4O2S/c1-2-17-9-16-8-10(6-14-16)15-12(19)13-7-11-4-3-5-18-11/h3-6,8H,2,7,9H2,1H3,(H2,13,15,19)
InChIKeyFXJNRFIZKBQHTJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.96
Rot. Bonds6

About 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea

1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 19583437) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID19583437
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
SMILESCCOCn1cc(NC(=S)NCc2ccco2)cn1
InChIInChI=1S/C12H16N4O2S/c1-2-17-9-16-8-10(6-14-16)15-12(19)13-7-11-4-3-5-18-11/h3-6,8H,2,7,9H2,1H3,(H2,13,15,19)
InChIKeyFXJNRFIZKBQHTJ-UHFFFAOYSA-N
XLogP1.96
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.96
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-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19445548
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19343270
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19445962
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19679392
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344316
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445925
1-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 7944393
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445972
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324

Frequently Asked Questions

What is the IUPAC name of 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea (CID 19583437) is 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea is CCOCn1cc(NC(=S)NCc2ccco2)cn1.
What is the InChIKey of 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is FXJNRFIZKBQHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-17-9-16-8-10(6-14-16)15-12(19)13-7-11-4-3-5-18-11/h3-6,8H,2,7,9H2,1H3,(H2,13,15,19).
What are the key properties of 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 280.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19583437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).