1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea

C14H19F3N2OS — CID 42954480

IUPAC1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCN(Cc1cccs1)C(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H19F3N2OS/c1-19(9-12-6-3-7-21-12)13(20)18-11-5-2-4-10(8-11)14(15,16)17/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,18,20)
InChIKeyHAVKGQDXEDVJND-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.01
Rot. Bonds3

About 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea

1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 42954480) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID42954480
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESCN(Cc1cccs1)C(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H19F3N2OS/c1-19(9-12-6-3-7-21-12)13(20)18-11-5-2-4-10(8-11)14(15,16)17/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,18,20)
InChIKeyHAVKGQDXEDVJND-UHFFFAOYSA-N
XLogP4.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 42954480) is 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea is CN(Cc1cccs1)C(=O)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is HAVKGQDXEDVJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-19(9-12-6-3-7-21-12)13(20)18-11-5-2-4-10(8-11)14(15,16)17/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H,18,20).
What are the key properties of 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 320.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(thiophen-2-ylmethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 42954480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).