N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate

C7H6F3N4OS2- — CID 162542761

IUPACN'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
SMILESN/C([S-])=N/C(=O)NCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N4OS2/c8-7(9,10)4-12-1-3(17-4)2-13-6(15)14-5(11)16/h1H,2H2,(H4,11,13,14,15,16)/p-1
InChIKeyBDQLPVSRIGVDBO-UHFFFAOYSA-M
MW283.28 g/mol
LogP1.23
Rot. Bonds2

About N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate

N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate (PubChem CID 162542761) has the molecular formula C7H6F3N4OS2- and a molecular weight of 283.28 g/mol. Its IUPAC name is N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate.

Molecular Properties

Compound NameN'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
PubChem CID162542761
Molecular FormulaC7H6F3N4OS2-
Molecular Weight283.28 g/mol
Exact Mass282.99
IUPAC NameN'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
SMILESN/C([S-])=N/C(=O)NCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N4OS2/c8-7(9,10)4-12-1-3(17-4)2-13-6(15)14-5(11)16/h1H,2H2,(H4,11,13,14,15,16)/p-1
InChIKeyBDQLPVSRIGVDBO-UHFFFAOYSA-M
XLogP1.23
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-((2-Chloro-5-thiazolyl)methyl)-N'-methylurea
CID 71372718
[(2-Chloro-1,3-thiazol-5-yl)methyl]urea
CID 53236471
1-Cyclobutyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3,3,3-trifluoropropyl)urea
CID 71922880
2,2,2-trifluoro-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 104583481
6-Methyl-4-(methylthio)-1-{[2-(trifluoromethyl)thiazol-5-yl]methyl}-1,3,5-triazin-2 (1H)-one
CID 117839312
1-Carbamothioyl-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea;[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 117839360
1-Carbamothioyl-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
CID 117839361
methyl N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
CID 117839982
5-Sulfanylidene-2-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazin-3-one
CID 118190648
1-N'-(1-methylsulfanylethenyl)-1-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethene-1,1-diamine
CID 122468701
4,6-Dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,3,5-triazin-2-one
CID 122503382
methyl N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate
CID 123377786

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate?
The IUPAC name of N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate (CID 162542761) is N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate.
What is the SMILES notation for N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate?
The canonical SMILES for N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate is N/C([S-])=N/C(=O)NCc1cnc(C(F)(F)F)s1.
What is the InChIKey of N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate?
The InChIKey is BDQLPVSRIGVDBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7F3N4OS2/c8-7(9,10)4-12-1-3(17-4)2-13-6(15)14-5(11)16/h1H,2H2,(H4,11,13,14,15,16)/p-1.
What are the key properties of N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate?
N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate has a molecular weight of 283.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 162542761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).