1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea

C28H33N5O2S2 — CID 86288882

IUPAC1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
SMILESCCCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccc(N(C)C)cc3)CC2c2ccccc2)cc1
InChIInChI=1S/C28H33N5O2S2/c1-4-5-19-29-28(36)31-37(34,35)25-17-15-24(16-18-25)33-27(22-9-7-6-8-10-22)20-26(30-33)21-11-13-23(14-12-21)32(2)3/h6-18,27H,4-5,19-20H2,1-3H3,(H2,29,31,36)
InChIKeyGKATZDZIOXDRAA-UHFFFAOYSA-N
MW535.74 g/mol
LogP5.06
Rot. Bonds9

About 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea

1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea (PubChem CID 86288882) has the molecular formula C28H33N5O2S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea.

Molecular Properties

Compound Name1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
PubChem CID86288882
Molecular FormulaC28H33N5O2S2
Molecular Weight535.74 g/mol
Exact Mass535.21
IUPAC Name1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
SMILESCCCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccc(N(C)C)cc3)CC2c2ccccc2)cc1
InChIInChI=1S/C28H33N5O2S2/c1-4-5-19-29-28(36)31-37(34,35)25-17-15-24(16-18-25)33-27(22-9-7-6-8-10-22)20-26(30-33)21-11-13-23(14-12-21)32(2)3/h6-18,27H,4-5,19-20H2,1-3H3,(H2,29,31,36)
InChIKeyGKATZDZIOXDRAA-UHFFFAOYSA-N
XLogP5.06
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea?
The IUPAC name of 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea (CID 86288882) is 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea.
What is the SMILES notation for 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea?
The canonical SMILES for 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea is CCCCNC(=S)NS(=O)(=O)c1ccc(N2N=C(c3ccc(N(C)C)cc3)CC2c2ccccc2)cc1.
What is the InChIKey of 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea?
The InChIKey is GKATZDZIOXDRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S2/c1-4-5-19-29-28(36)31-37(34,35)25-17-15-24(16-18-25)33-27(22-9-7-6-8-10-22)20-26(30-33)21-11-13-23(14-12-21)32(2)3/h6-18,27H,4-5,19-20H2,1-3H3,(H2,29,31,36).
What are the key properties of 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea?
1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea has a molecular weight of 535.74 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea is sourced from PubChem (CID 86288882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).