N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate

C8H7F3N3OS2- — CID 137222789

IUPACN'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate
SMILESNC([S-])=NC(=O)NCc1ccc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3OS2/c9-8(10,11)5-2-1-4(17-5)3-13-7(15)14-6(12)16/h1-2H,3H2,(H4,12,13,14,15,16)/p-1
InChIKeyQWHUTYCTMQZSQM-UHFFFAOYSA-M
MW282.29 g/mol
LogP1.84
Rot. Bonds2

About N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate

N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate (PubChem CID 137222789) has the molecular formula C8H7F3N3OS2- and a molecular weight of 282.29 g/mol. Its IUPAC name is N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate.

Molecular Properties

Compound NameN'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate
PubChem CID137222789
Molecular FormulaC8H7F3N3OS2-
Molecular Weight282.29 g/mol
Exact Mass282.00
IUPAC NameN'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate
SMILESNC([S-])=NC(=O)NCc1ccc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3OS2/c9-8(10,11)5-2-1-4(17-5)3-13-7(15)14-6(12)16/h1-2H,3H2,(H4,12,13,14,15,16)/p-1
InChIKeyQWHUTYCTMQZSQM-UHFFFAOYSA-M
XLogP1.84
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate?
The IUPAC name of N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate (CID 137222789) is N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate.
What is the SMILES notation for N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate?
The canonical SMILES for N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate is NC([S-])=NC(=O)NCc1ccc(C(F)(F)F)s1.
What is the InChIKey of N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate?
The InChIKey is QWHUTYCTMQZSQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8F3N3OS2/c9-8(10,11)5-2-1-4(17-5)3-13-7(15)14-6(12)16/h1-2H,3H2,(H4,12,13,14,15,16)/p-1.
What are the key properties of N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate?
N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate has a molecular weight of 282.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(trifluoromethyl)thiophen-2-yl]methylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 137222789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).