2-(trifluoromethylsulfanyl)ethylthiourea

C4H7F3N2S2 — CID 106427135

IUPAC2-(trifluoromethylsulfanyl)ethylthiourea
SMILESNC(=S)NCCSC(F)(F)F
InChIInChI=1S/C4H7F3N2S2/c5-4(6,7)11-2-1-9-3(8)10/h1-2H2,(H3,8,9,10)
InChIKeyTUJDYHKBXHRUPW-UHFFFAOYSA-N
MW204.24 g/mol
LogP1.07
Rot. Bonds3

About 2-(trifluoromethylsulfanyl)ethylthiourea

2-(trifluoromethylsulfanyl)ethylthiourea (PubChem CID 106427135) has the molecular formula C4H7F3N2S2 and a molecular weight of 204.24 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethylthiourea.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethylthiourea
PubChem CID106427135
Molecular FormulaC4H7F3N2S2
Molecular Weight204.24 g/mol
Exact Mass204.00
IUPAC Name2-(trifluoromethylsulfanyl)ethylthiourea
SMILESNC(=S)NCCSC(F)(F)F
InChIInChI=1S/C4H7F3N2S2/c5-4(6,7)11-2-1-9-3(8)10/h1-2H2,(H3,8,9,10)
InChIKeyTUJDYHKBXHRUPW-UHFFFAOYSA-N
XLogP1.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
CID 106428805
4-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]oxane-4-carboxamide
CID 106428815
2-oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]acetic acid
CID 104767653
1-cyclopentyl-3-[2-(trifluoromethylsulfanyl)ethyl]thiourea
CID 106427137
3-amino-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide;hydrochloride
CID 119291648
2,2,3,3,3-pentafluoro-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 106433423
3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428952
N-methoxy-2-(trifluoromethylsulfanyl)ethanamine
CID 116615600
N'-hydroxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propanimidamide
CID 106429226
1,2-bis(trifluoromethylsulfanyl)ethane
CID 154097976
3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 113228248
4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
CID 113228177

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)ethylthiourea?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethylthiourea (CID 106427135) is 2-(trifluoromethylsulfanyl)ethylthiourea.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethylthiourea?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethylthiourea is NC(=S)NCCSC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethylthiourea?
The InChIKey is TUJDYHKBXHRUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2S2/c5-4(6,7)11-2-1-9-3(8)10/h1-2H2,(H3,8,9,10).
What are the key properties of 2-(trifluoromethylsulfanyl)ethylthiourea?
2-(trifluoromethylsulfanyl)ethylthiourea has a molecular weight of 204.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethylthiourea is sourced from PubChem (CID 106427135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).