1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

C14H12F3N3OS2 — CID 9112447

IUPAC1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(Cc1ccsc1)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3OS2/c15-14(16,17)10-3-1-2-4-11(10)18-13(22)20-19-12(21)7-9-5-6-23-8-9/h1-6,8H,7H2,(H,19,21)(H2,18,20,22)
InChIKeyLLLRGQYOBURWLB-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.33
Rot. Bonds3

About 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 9112447) has the molecular formula C14H12F3N3OS2 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID9112447
Molecular FormulaC14H12F3N3OS2
Molecular Weight359.40 g/mol
Exact Mass359.04
IUPAC Name1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(Cc1ccsc1)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3OS2/c15-14(16,17)10-3-1-2-4-11(10)18-13(22)20-19-12(21)7-9-5-6-23-8-9/h1-6,8H,7H2,(H,19,21)(H2,18,20,22)
InChIKeyLLLRGQYOBURWLB-UHFFFAOYSA-N
XLogP3.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209458
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429532
2-[2-oxo-2-[2-[[2-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25104099
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2730250
N-(2-ethylphenyl)-2-thiophen-3-ylacetamide
CID 7750935
2-(4-phenylphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26087747
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiophene-3-carboxamide
CID 18114443
[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea
CID 90874503
1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 100613872
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064

Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 9112447) is 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=C(Cc1ccsc1)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LLLRGQYOBURWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS2/c15-14(16,17)10-3-1-2-4-11(10)18-13(22)20-19-12(21)7-9-5-6-23-8-9/h1-6,8H,7H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 359.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 9112447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).