[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea

C10H10F3N3OS — CID 90874503

IUPAC[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)7-4-2-1-3-6(7)5-8(17)15-16-9(14)18/h1-4H,5H2,(H,15,17)(H3,14,16,18)
InChIKeyVYTUILUFZUZTLH-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.11
Rot. Bonds2

About [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea

[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea (PubChem CID 90874503) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea
PubChem CID90874503
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea
SMILESNC(=S)NNC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)7-4-2-1-3-6(7)5-8(17)15-16-9(14)18/h1-4H,5H2,(H,15,17)(H3,14,16,18)
InChIKeyVYTUILUFZUZTLH-UHFFFAOYSA-N
XLogP1.11
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
CID 87565289
[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]thiourea
CID 87565512
[2-(trifluoromethyl)anilino]thiourea
CID 54297907
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
2-[2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetic acid
CID 91659625
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
2-chloro-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 57455734
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119570058
N-(3-aminobutyl)-2-[2-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119496810
3-fluoro-5-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 176505348

Frequently Asked Questions

What is the IUPAC name of [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea?
The IUPAC name of [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea (CID 90874503) is [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea.
What is the SMILES notation for [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea?
The canonical SMILES for [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea is NC(=S)NNC(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea?
The InChIKey is VYTUILUFZUZTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c11-10(12,13)7-4-2-1-3-6(7)5-8(17)15-16-9(14)18/h1-4H,5H2,(H,15,17)(H3,14,16,18).
What are the key properties of [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea?
[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea has a molecular weight of 277.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2-(trifluoromethyl)phenyl]acetyl]amino]thiourea is sourced from PubChem (CID 90874503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).