1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea

C23H33N5O4S — CID 19445755

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2cnn(CC)c2C(=O)N2CCOCC2)cc1OCC
InChIInChI=1S/C23H33N5O4S/c1-4-28-21(22(29)27-11-13-30-14-12-27)18(16-25-28)26-23(33)24-10-9-17-7-8-19(31-5-2)20(15-17)32-6-3/h7-8,15-16H,4-6,9-14H2,1-3H3,(H2,24,26,33)
InChIKeyNVEVLPBYWBXQPQ-UHFFFAOYSA-N
MW475.62 g/mol
LogP2.70
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea (PubChem CID 19445755) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
PubChem CID19445755
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2cnn(CC)c2C(=O)N2CCOCC2)cc1OCC
InChIInChI=1S/C23H33N5O4S/c1-4-28-21(22(29)27-11-13-30-14-12-27)18(16-25-28)26-23(33)24-10-9-17-7-8-19(31-5-2)20(15-17)32-6-3/h7-8,15-16H,4-6,9-14H2,1-3H3,(H2,24,26,33)
InChIKeyNVEVLPBYWBXQPQ-UHFFFAOYSA-N
XLogP2.70
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethoxy-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
CID 19338842
1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
CID 19445753
5-[(3,4-dimethylphenoxy)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]furan-2-carboxamide
CID 19451030
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19338889
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-methoxy-2-methylbenzamide
CID 19338984
3-[4-[[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471371
N-[2-(3,4-diethoxyphenyl)ethyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517275
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275786
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19338875
4,5-dibromo-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 19338922
(E)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19338866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea (CID 19445755) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea is CCOc1ccc(CCNC(=S)Nc2cnn(CC)c2C(=O)N2CCOCC2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea?
The InChIKey is NVEVLPBYWBXQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-4-28-21(22(29)27-11-13-30-14-12-27)18(16-25-28)26-23(33)24-10-9-17-7-8-19(31-5-2)20(15-17)32-6-3/h7-8,15-16H,4-6,9-14H2,1-3H3,(H2,24,26,33).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea has a molecular weight of 475.62 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).