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

C31H31N5O2S2 — CID 86288879

IUPAC1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
SMILESCN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NCc4ccccc4)cc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C31H31N5O2S2/c1-35(2)26-15-13-24(14-16-26)29-21-30(25-11-7-4-8-12-25)36(33-29)27-17-19-28(20-18-27)40(37,38)34-31(39)32-22-23-9-5-3-6-10-23/h3-20,30H,21-22H2,1-2H3,(H2,32,34,39)
InChIKeyXDPGDIUQGLHHQP-UHFFFAOYSA-N
MW569.76 g/mol
LogP5.46
Rot. Bonds8

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

1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea (PubChem CID 86288879) has the molecular formula C31H31N5O2S2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
PubChem CID86288879
Molecular FormulaC31H31N5O2S2
Molecular Weight569.76 g/mol
Exact Mass569.19
IUPAC Name1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
SMILESCN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NCc4ccccc4)cc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C31H31N5O2S2/c1-35(2)26-15-13-24(14-16-26)29-21-30(25-11-7-4-8-12-25)36(33-29)27-17-19-28(20-18-27)40(37,38)34-31(39)32-22-23-9-5-3-6-10-23/h3-20,30H,21-22H2,1-2H3,(H2,32,34,39)
InChIKeyXDPGDIUQGLHHQP-UHFFFAOYSA-N
XLogP5.46
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea?
The IUPAC name of 1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea (CID 86288879) is 1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea.
What is the SMILES notation for 1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea?
The canonical SMILES for 1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea is CN(C)c1ccc(C2=NN(c3ccc(S(=O)(=O)NC(=S)NCc4ccccc4)cc3)C(c3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea?
The InChIKey is XDPGDIUQGLHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S2/c1-35(2)26-15-13-24(14-16-26)29-21-30(25-11-7-4-8-12-25)36(33-29)27-17-19-28(20-18-27)40(37,38)34-31(39)32-22-23-9-5-3-6-10-23/h3-20,30H,21-22H2,1-2H3,(H2,32,34,39).
What are the key properties of 1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea?
1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea has a molecular weight of 569.76 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea is sourced from PubChem (CID 86288879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).