1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea

C18H26N4O2S — CID 19333453

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCOc1ccc(CCNC(=S)NCc2ccn(C)n2)cc1OCC
InChIInChI=1S/C18H26N4O2S/c1-4-23-16-7-6-14(12-17(16)24-5-2)8-10-19-18(25)20-13-15-9-11-22(3)21-15/h6-7,9,11-12H,4-5,8,10,13H2,1-3H3,(H2,19,20,25)
InChIKeyMMBFQJUZXPLXFU-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.42
Rot. Bonds9

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19333453) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19333453
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCOc1ccc(CCNC(=S)NCc2ccn(C)n2)cc1OCC
InChIInChI=1S/C18H26N4O2S/c1-4-23-16-7-6-14(12-17(16)24-5-2)8-10-19-18(25)20-13-15-9-11-22(3)21-15/h6-7,9,11-12H,4-5,8,10,13H2,1-3H3,(H2,19,20,25)
InChIKeyMMBFQJUZXPLXFU-UHFFFAOYSA-N
XLogP2.42
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.42
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-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19584912
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217
1-[2-(3-ethoxy-4-methoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
CID 22923229
N-[2-(3,4-diethoxyphenyl)ethyl]-2-pyrazol-1-ylpropanamide
CID 134060511
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide
CID 108519171
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea
CID 40625227
1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 4135206
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide
CID 23733180
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 108518152
1-(2-ethoxyphenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571887
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19333453) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea is CCOc1ccc(CCNC(=S)NCc2ccn(C)n2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is MMBFQJUZXPLXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-4-23-16-7-6-14(12-17(16)24-5-2)8-10-19-18(25)20-13-15-9-11-22(3)21-15/h6-7,9,11-12H,4-5,8,10,13H2,1-3H3,(H2,19,20,25).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 362.50 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19333453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).