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

C18H25BrN4O2S — CID 19584912

IUPAC1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(CCNC(=S)NCCn2cc(Br)cn2)cc1OCC
InChIInChI=1S/C18H25BrN4O2S/c1-3-24-16-6-5-14(11-17(16)25-4-2)7-8-20-18(26)21-9-10-23-13-15(19)12-22-23/h5-6,11-13H,3-4,7-10H2,1-2H3,(H2,20,21,26)
InChIKeyUSHVCVBPTLNNSI-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.15
Rot. Bonds10

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

1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea (PubChem CID 19584912) has the molecular formula C18H25BrN4O2S and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
PubChem CID19584912
Molecular FormulaC18H25BrN4O2S
Molecular Weight441.40 g/mol
Exact Mass440.09
IUPAC Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(CCNC(=S)NCCn2cc(Br)cn2)cc1OCC
InChIInChI=1S/C18H25BrN4O2S/c1-3-24-16-6-5-14(11-17(16)25-4-2)7-8-20-18(26)21-9-10-23-13-15(19)12-22-23/h5-6,11-13H,3-4,7-10H2,1-2H3,(H2,20,21,26)
InChIKeyUSHVCVBPTLNNSI-UHFFFAOYSA-N
XLogP3.15
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.15
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-(3,4-diethoxyphenyl)ethyl]-3-[1-[[4-[2-(3,4-diethoxyphenyl)ethylcarbamothioylamino]pyrazol-1-yl]methyl]pyrazol-4-yl]thiourea
CID 17022217
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19445560
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19333453
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342896
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-(4-bromophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]pyrazole-4-carboxamide
CID 50772666
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111764089
2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide
CID 19551375
2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 19537609
3-[2-(3,4-diethoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 86912624
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
CID 17300468
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide
CID 108519171

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea (CID 19584912) is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea is CCOc1ccc(CCNC(=S)NCCn2cc(Br)cn2)cc1OCC.
What is the InChIKey of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
The InChIKey is USHVCVBPTLNNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O2S/c1-3-24-16-6-5-14(11-17(16)25-4-2)7-8-20-18(26)21-9-10-23-13-15(19)12-22-23/h5-6,11-13H,3-4,7-10H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea?
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea has a molecular weight of 441.40 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 19584912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).