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

C23H27BrN4O3S — CID 19445560

IUPAC1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2cnn(COc3ccc(Br)cc3)c2)cc1OCC
InChIInChI=1S/C23H27BrN4O3S/c1-3-29-21-10-5-17(13-22(21)30-4-2)11-12-25-23(32)27-19-14-26-28(15-19)16-31-20-8-6-18(24)7-9-20/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H2,25,27,32)
InChIKeyDSIMIBHLMVJTRK-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.01
Rot. Bonds11

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

1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea (PubChem CID 19445560) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
PubChem CID19445560
Molecular FormulaC23H27BrN4O3S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC Name1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(CCNC(=S)Nc2cnn(COc3ccc(Br)cc3)c2)cc1OCC
InChIInChI=1S/C23H27BrN4O3S/c1-3-29-21-10-5-17(13-22(21)30-4-2)11-12-25-23(32)27-19-14-26-28(15-19)16-31-20-8-6-18(24)7-9-20/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H2,25,27,32)
InChIKeyDSIMIBHLMVJTRK-UHFFFAOYSA-N
XLogP5.01
TPSA69.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342896
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19584912
1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272431
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
CID 19445555
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19445585
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-(difluoromethoxy)-3-ethoxybenzamide
CID 19408808
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19445548
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19344175
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
CID 19344201
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea (CID 19445560) is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea is CCOc1ccc(CCNC(=S)Nc2cnn(COc3ccc(Br)cc3)c2)cc1OCC.
What is the InChIKey of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The InChIKey is DSIMIBHLMVJTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c1-3-29-21-10-5-17(13-22(21)30-4-2)11-12-25-23(32)27-19-14-26-28(15-19)16-31-20-8-6-18(24)7-9-20/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H2,25,27,32).
What are the key properties of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea has a molecular weight of 519.47 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 19445560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).