1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea

C22H20N4OS — CID 1296253

IUPAC1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N4OS/c28-22(24-15-20-12-7-13-27-20)23-14-18-16-26(19-10-5-2-6-11-19)25-21(18)17-8-3-1-4-9-17/h1-13,16H,14-15H2,(H2,23,24,28)
InChIKeyZACRQVPEQCMMKZ-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.30
Rot. Bonds6

About 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea

1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 1296253) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID1296253
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)NCc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H20N4OS/c28-22(24-15-20-12-7-13-27-20)23-14-18-16-26(19-10-5-2-6-11-19)25-21(18)17-8-3-1-4-9-17/h1-13,16H,14-15H2,(H2,23,24,28)
InChIKeyZACRQVPEQCMMKZ-UHFFFAOYSA-N
XLogP4.30
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea (CID 1296253) is 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)NCc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ZACRQVPEQCMMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c28-22(24-15-20-12-7-13-27-20)23-14-18-16-26(19-10-5-2-6-11-19)25-21(18)17-8-3-1-4-9-17/h1-13,16H,14-15H2,(H2,23,24,28).
What are the key properties of 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea?
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 388.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 1296253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).