1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea

C21H21F3N6O3S2 — CID 58636421

IUPAC1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(NS(C)(=O)=O)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C21H21F3N6O3S2/c1-12(26-27-20(34)25-15-5-4-6-16(11-15)29-35(3,32)33)17-19(31)18(30(2)28-17)13-7-9-14(10-8-13)21(22,23)24/h4-11,29,31H,1-3H3,(H2,25,27,34)/b26-12+
InChIKeyYNLCURHPFAIXOH-RPPGKUMJSA-N
MW526.57 g/mol
LogP3.89
Rot. Bonds6

About 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea

1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea (PubChem CID 58636421) has the molecular formula C21H21F3N6O3S2 and a molecular weight of 526.57 g/mol. Its IUPAC name is 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea
PubChem CID58636421
Molecular FormulaC21H21F3N6O3S2
Molecular Weight526.57 g/mol
Exact Mass526.11
IUPAC Name1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(NS(C)(=O)=O)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C21H21F3N6O3S2/c1-12(26-27-20(34)25-15-5-4-6-16(11-15)29-35(3,32)33)17-19(31)18(30(2)28-17)13-7-9-14(10-8-13)21(22,23)24/h4-11,29,31H,1-3H3,(H2,25,27,34)/b26-12+
InChIKeyYNLCURHPFAIXOH-RPPGKUMJSA-N
XLogP3.89
TPSA120.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea?
The IUPAC name of 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea (CID 58636421) is 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea?
The canonical SMILES for 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea is C/C(=N\NC(=S)Nc1cccc(NS(C)(=O)=O)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea?
The InChIKey is YNLCURHPFAIXOH-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H21F3N6O3S2/c1-12(26-27-20(34)25-15-5-4-6-16(11-15)29-35(3,32)33)17-19(31)18(30(2)28-17)13-7-9-14(10-8-13)21(22,23)24/h4-11,29,31H,1-3H3,(H2,25,27,34)/b26-12+.
What are the key properties of 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea?
1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea has a molecular weight of 526.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-3-[3-(methanesulfonamido)phenyl]thiourea is sourced from PubChem (CID 58636421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).