1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea

C16H22N4S — CID 19462733

IUPAC1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
SMILESCCn1ccc(C(C)NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C16H22N4S/c1-3-20-12-10-15(19-20)13(2)18-16(21)17-11-9-14-7-5-4-6-8-14/h4-8,10,12-13H,3,9,11H2,1-2H3,(H2,17,18,21)
InChIKeyCGVBSVZQMSDCOE-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.67
Rot. Bonds6

About 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea

1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea (PubChem CID 19462733) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
PubChem CID19462733
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
SMILESCCn1ccc(C(C)NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C16H22N4S/c1-3-20-12-10-15(19-20)13(2)18-16(21)17-11-9-14-7-5-4-6-8-14/h4-8,10,12-13H,3,9,11H2,1-2H3,(H2,17,18,21)
InChIKeyCGVBSVZQMSDCOE-UHFFFAOYSA-N
XLogP2.67
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19462727
1-[(2R)-1-methoxypropan-2-yl]-3-(2-phenylethyl)thiourea
CID 7941515
ethyl 4-[1-(1-ethylpyrazol-3-yl)ethylcarbamothioylamino]benzoate
CID 19462745
N-(2-phenylethyl)-2-pyrrol-1-ylpropanamide
CID 17086628
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17298831
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-(1-ethylpyrazol-3-yl)ethyl]thiourea
CID 19462765
N'-[(1S)-1-phenylethyl]-N-(2-phenylethyl)oxamide
CID 2249935
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea
CID 5000601
1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea
CID 19652822
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea (CID 19462733) is 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea is CCn1ccc(C(C)NC(=S)NCCc2ccccc2)n1.
What is the InChIKey of 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea?
The InChIKey is CGVBSVZQMSDCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-3-20-12-10-15(19-20)13(2)18-16(21)17-11-9-14-7-5-4-6-8-14/h4-8,10,12-13H,3,9,11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea?
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea has a molecular weight of 302.45 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19462733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).