N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

C14H14F4N6O2S — CID 19631500

IUPACN-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)n1
InChIInChI=1S/C14H14F4N6O2S/c1-3-4-5-24-22-13(21-23-24)20-14(27)19-12(25)6-7(15)9(17)11(26-2)10(18)8(6)16/h3-5H2,1-2H3,(H2,19,20,22,25,27)
InChIKeyWSHMIUCCQCFQJD-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.16
Rot. Bonds6

About N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide

N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (PubChem CID 19631500) has the molecular formula C14H14F4N6O2S and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
PubChem CID19631500
Molecular FormulaC14H14F4N6O2S
Molecular Weight406.37 g/mol
Exact Mass406.08
IUPAC NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)n1
InChIInChI=1S/C14H14F4N6O2S/c1-3-4-5-24-22-13(21-23-24)20-14(27)19-12(25)6-7(15)9(17)11(26-2)10(18)8(6)16/h3-5H2,1-2H3,(H2,19,20,22,25,27)
InChIKeyWSHMIUCCQCFQJD-UHFFFAOYSA-N
XLogP2.16
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide (CID 19631500) is N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide.
What is the SMILES notation for N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The canonical SMILES for N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is CCCCn1nnc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)n1.
What is the InChIKey of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
The InChIKey is WSHMIUCCQCFQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N6O2S/c1-3-4-5-24-22-13(21-23-24)20-14(27)19-12(25)6-7(15)9(17)11(26-2)10(18)8(6)16/h3-5H2,1-2H3,(H2,19,20,22,25,27).
What are the key properties of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide?
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide has a molecular weight of 406.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyltetrazol-5-yl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide is sourced from PubChem (CID 19631500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).