1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea

C9H9F3N2OS — CID 971826

IUPAC1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3N2OS/c1-13-8(16)14-6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3,(H2,13,14,16)
InChIKeyBJIFQQLWLXLPHM-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.50
Rot. Bonds2

About 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea

1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 971826) has the molecular formula C9H9F3N2OS and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID971826
Molecular FormulaC9H9F3N2OS
Molecular Weight250.25 g/mol
Exact Mass250.04
IUPAC Name1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCNC(=S)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3N2OS/c1-13-8(16)14-6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3,(H2,13,14,16)
InChIKeyBJIFQQLWLXLPHM-UHFFFAOYSA-N
XLogP2.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Etocarlide
CID 667483
Thiambutosine
CID 3002003
N-(o-Methoxyphenyl)thiourea
CID 722774
N-(4-Methoxyphenyl)-N'-phenylthiourea
CID 686507
(4-(Trifluoromethoxy)phenyl)urea
CID 2779224
4-Thioureidoanisole
CID 667549
1-Cyclohexyl-3-(4-methoxy-phenyl)-urea
CID 3397178
3-(4-Methoxyphenyl)-1,1-dimethylurea
CID 23550
1-Ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 888433
p-Methoxyphenylurea
CID 74066
1,3-Bis(4-methoxyphenyl)thiourea
CID 706970
1-(4-(Trifluoromethoxy)phenyl)-2-thiourea
CID 2777352

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 971826) is 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea is CNC(=S)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is BJIFQQLWLXLPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-13-8(16)14-6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3,(H2,13,14,16).
What are the key properties of 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 250.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 971826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).