1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea

C16H15BrN4O2S — CID 19445548

IUPAC1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1cnn(COc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN4O2S/c17-12-3-5-14(6-4-12)23-11-21-10-13(8-19-21)20-16(24)18-9-15-2-1-7-22-15/h1-8,10H,9,11H2,(H2,18,20,24)
InChIKeyAPROYSIXRBENCJ-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.76
Rot. Bonds6

About 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea

1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 19445548) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID19445548
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1cnn(COc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN4O2S/c17-12-3-5-14(6-4-12)23-11-21-10-13(8-19-21)20-16(24)18-9-15-2-1-7-22-15/h1-8,10H,9,11H2,(H2,18,20,24)
InChIKeyAPROYSIXRBENCJ-UHFFFAOYSA-N
XLogP3.76
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.76
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-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19583437
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
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19343270
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19679392
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19445560
1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344316
1-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 7944393
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19406430
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-phenylcyclopropane-1-carboxamide
CID 19408858
4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19272475
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
CID 19408676

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea (CID 19445548) is 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1cnn(COc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is APROYSIXRBENCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c17-12-3-5-14(6-4-12)23-11-21-10-13(8-19-21)20-16(24)18-9-15-2-1-7-22-15/h1-8,10H,9,11H2,(H2,18,20,24).
What are the key properties of 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 407.29 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19445548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).