2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide

C11H10F3N5O2S2 — CID 118178018

IUPAC2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide
SMILESCn1nnnc1NC(=S)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C11H10F3N5O2S2/c1-19-10(16-17-18-19)15-9(22)7-4-3-6(11(12,13)14)5-8(7)23(2,20)21/h3-5H,1-2H3,(H,15,16,18,22)
InChIKeyCYMGNWIQSQYKAN-UHFFFAOYSA-N
MW365.36 g/mol
LogP1.42
Rot. Bonds3

About 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide

2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 118178018) has the molecular formula C11H10F3N5O2S2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID118178018
Molecular FormulaC11H10F3N5O2S2
Molecular Weight365.36 g/mol
Exact Mass365.02
IUPAC Name2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide
SMILESCn1nnnc1NC(=S)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C11H10F3N5O2S2/c1-19-10(16-17-18-19)15-9(22)7-4-3-6(11(12,13)14)5-8(7)23(2,20)21/h3-5H,1-2H3,(H,15,16,18,22)
InChIKeyCYMGNWIQSQYKAN-UHFFFAOYSA-N
XLogP1.42
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide (CID 118178018) is 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide is Cn1nnnc1NC(=S)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is CYMGNWIQSQYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O2S2/c1-19-10(16-17-18-19)15-9(22)7-4-3-6(11(12,13)14)5-8(7)23(2,20)21/h3-5H,1-2H3,(H,15,16,18,22).
What are the key properties of 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide?
2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 365.36 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 118178018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).