N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

C21H17F6N5OS2 — CID 18463472

IUPACN-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCC(C)(NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6N5OS2/c1-19(2,11-7-12(20(22,23)24)9-13(8-11)21(25,26)27)30-18(34)29-15-5-3-14(4-6-15)28-17(33)16-10-35-32-31-16/h3-10H,1-2H3,(H,28,33)(H2,29,30,34)
InChIKeyAEBVOJLVXHGINP-UHFFFAOYSA-N
MW533.52 g/mol
LogP6.05
Rot. Bonds5

About N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide

N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (PubChem CID 18463472) has the molecular formula C21H17F6N5OS2 and a molecular weight of 533.52 g/mol. Its IUPAC name is N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
PubChem CID18463472
Molecular FormulaC21H17F6N5OS2
Molecular Weight533.52 g/mol
Exact Mass533.08
IUPAC NameN-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
SMILESCC(C)(NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6N5OS2/c1-19(2,11-7-12(20(22,23)24)9-13(8-11)21(25,26)27)30-18(34)29-15-5-3-14(4-6-15)28-17(33)16-10-35-32-31-16/h3-10H,1-2H3,(H,28,33)(H2,29,30,34)
InChIKeyAEBVOJLVXHGINP-UHFFFAOYSA-N
XLogP6.05
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide (CID 18463472) is N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is CC(C)(NC(=S)Nc1ccc(NC(=O)c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
The InChIKey is AEBVOJLVXHGINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5OS2/c1-19(2,11-7-12(20(22,23)24)9-13(8-11)21(25,26)27)30-18(34)29-15-5-3-14(4-6-15)28-17(33)16-10-35-32-31-16/h3-10H,1-2H3,(H,28,33)(H2,29,30,34).
What are the key properties of N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide?
N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide has a molecular weight of 533.52 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-ylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 18463472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).