N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide

C20H20F3N4O3S+ — CID 162551128

IUPACN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2ccc3[nH+]onc3c2)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O3S/c1-2-3-4-9-29-17-8-6-13(11-14(17)20(21,22)23)24-19(31)25-18(28)12-5-7-15-16(10-12)27-30-26-15/h5-8,10-11H,2-4,9H2,1H3,(H2,24,25,28,31)/p+1
InChIKeyAUYCLQXFDZJJQW-UHFFFAOYSA-O
MW453.47 g/mol
LogP4.36
Rot. Bonds7

About N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide

N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide (PubChem CID 162551128) has the molecular formula C20H20F3N4O3S+ and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
PubChem CID162551128
Molecular FormulaC20H20F3N4O3S+
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC NameN-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2ccc3[nH+]onc3c2)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O3S/c1-2-3-4-9-29-17-8-6-13(11-14(17)20(21,22)23)24-19(31)25-18(28)12-5-7-15-16(10-12)27-30-26-15/h5-8,10-11H,2-4,9H2,1H3,(H2,24,25,28,31)/p+1
InChIKeyAUYCLQXFDZJJQW-UHFFFAOYSA-O
XLogP4.36
TPSA90.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 25174026
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
1-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 59700816
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959881
3-bromo-N-[(4-butoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959876
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11654951
3-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2H-pyridine-3-carboxamide
CID 87447176
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-hexoxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887334
3-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17204765

Frequently Asked Questions

What is the IUPAC name of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The IUPAC name of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide (CID 162551128) is N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide.
What is the SMILES notation for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The canonical SMILES for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2ccc3[nH+]onc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The InChIKey is AUYCLQXFDZJJQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19F3N4O3S/c1-2-3-4-9-29-17-8-6-13(11-14(17)20(21,22)23)24-19(31)25-18(28)12-5-7-15-16(10-12)27-30-26-15/h5-8,10-11H,2-4,9H2,1H3,(H2,24,25,28,31)/p+1.
What are the key properties of N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide is sourced from PubChem (CID 162551128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).