N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide

C20H14F6N4OS2 — CID 57124041

IUPACN-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cs1
InChIInChI=1S/C20H14F6N4OS2/c1-10-27-16(9-33-10)17(31)28-13-2-4-14(5-3-13)29-18(32)30-15-7-11(19(21,22)23)6-12(8-15)20(24,25)26/h2-9H,1H3,(H,28,31)(H2,29,30,32)
InChIKeyDFHFPGDHFBONRO-UHFFFAOYSA-N
MW504.48 g/mol
LogP6.55
Rot. Bonds4

About N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 57124041) has the molecular formula C20H14F6N4OS2 and a molecular weight of 504.48 g/mol. Its IUPAC name is N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID57124041
Molecular FormulaC20H14F6N4OS2
Molecular Weight504.48 g/mol
Exact Mass504.05
IUPAC NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cs1
InChIInChI=1S/C20H14F6N4OS2/c1-10-27-16(9-33-10)17(31)28-13-2-4-14(5-3-13)29-18(32)30-15-7-11(19(21,22)23)6-12(8-15)20(24,25)26/h2-9H,1H3,(H,28,31)(H2,29,30,32)
InChIKeyDFHFPGDHFBONRO-UHFFFAOYSA-N
XLogP6.55
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 10278732
2-methyl-2-[4-[(2-methyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid
CID 80549406
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-5-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 10095074
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
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(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
N-(3-amino-4-methylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65199836
N-(4-amino-3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 82861418
2-methyl-N-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 110465342
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
N-[4-amino-2-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65199742
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 57124041) is N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)Nc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cs1.
What is the InChIKey of N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is DFHFPGDHFBONRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4OS2/c1-10-27-16(9-33-10)17(31)28-13-2-4-14(5-3-13)29-18(32)30-15-7-11(19(21,22)23)6-12(8-15)20(24,25)26/h2-9H,1H3,(H,28,31)(H2,29,30,32).
What are the key properties of N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 504.48 g/mol, XLogP of 6.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]phenyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 57124041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).