1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea

C8H8F3N3OS2 — CID 122429287

IUPAC1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
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)
InChIKeyQWHUTYCTMQZSQM-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.81
Rot. Bonds2

About 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea

1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (PubChem CID 122429287) has the molecular formula C8H8F3N3OS2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
PubChem CID122429287
Molecular FormulaC8H8F3N3OS2
Molecular Weight283.30 g/mol
Exact Mass283.01
IUPAC Name1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea
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)
InChIKeyQWHUTYCTMQZSQM-UHFFFAOYSA-N
XLogP1.81
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The IUPAC name of 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea (CID 122429287) is 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is NC(=S)NC(=O)NCc1ccc(C(F)(F)F)s1.
What is the InChIKey of 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
The InChIKey is QWHUTYCTMQZSQM-UHFFFAOYSA-N. 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).
What are the key properties of 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea?
1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea has a molecular weight of 283.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-[[5-(trifluoromethyl)thiophen-2-yl]methyl]urea is sourced from PubChem (CID 122429287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).