1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

C14H13F3N2OS — CID 2811526

IUPAC1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccsc1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2OS/c1-9-6-7-21-12(9)8-18-13(20)19-11-4-2-10(3-5-11)14(15,16)17/h2-7H,8H2,1H3,(H2,18,19,20)
InChIKeyOXWOTQLDNCXCNU-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.40
Rot. Bonds3

About 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 2811526) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID2811526
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1ccsc1CNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2OS/c1-9-6-7-21-12(9)8-18-13(20)19-11-4-2-10(3-5-11)14(15,16)17/h2-7H,8H2,1H3,(H2,18,19,20)
InChIKeyOXWOTQLDNCXCNU-UHFFFAOYSA-N
XLogP4.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N'-[4-(1,3-dithiolan-2-yl)phenyl]urea
CID 2819085
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
Cyto5G7
CID 2820107
N-(2-methylphenyl)-N'-thien-2-ylurea
CID 3237082
4-methyl-N-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
CID 3484025
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(3-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2177724
1-(4-Butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2192957
N-(4-sec-butylphenyl)-N'-(2-thienylmethyl)thiourea
CID 2954698
1-Phenyl-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 2998480

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 2811526) is 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccsc1CNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is OXWOTQLDNCXCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-9-6-7-21-12(9)8-18-13(20)19-11-4-2-10(3-5-11)14(15,16)17/h2-7H,8H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 314.33 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2811526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).