1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C13H19ClF3N3OS — CID 87007602

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)N(C)Cc1ccc(Cl)s1)CC(F)(F)F
InChIInChI=1S/C13H19ClF3N3OS/c1-19(9-13(15,16)17)7-3-6-18-12(21)20(2)8-10-4-5-11(14)22-10/h4-5H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyBLRGTLOBONRNOO-UHFFFAOYSA-N
MW357.83 g/mol
LogP3.43
Rot. Bonds7

About 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 87007602) has the molecular formula C13H19ClF3N3OS and a molecular weight of 357.83 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID87007602
Molecular FormulaC13H19ClF3N3OS
Molecular Weight357.83 g/mol
Exact Mass357.09
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)N(C)Cc1ccc(Cl)s1)CC(F)(F)F
InChIInChI=1S/C13H19ClF3N3OS/c1-19(9-13(15,16)17)7-3-6-18-12(21)20(2)8-10-4-5-11(14)22-10/h4-5H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyBLRGTLOBONRNOO-UHFFFAOYSA-N
XLogP3.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 87007602) is 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is CN(CCCNC(=O)N(C)Cc1ccc(Cl)s1)CC(F)(F)F.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is BLRGTLOBONRNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF3N3OS/c1-19(9-13(15,16)17)7-3-6-18-12(21)20(2)8-10-4-5-11(14)22-10/h4-5H,3,6-9H2,1-2H3,(H,18,21).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 357.83 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 87007602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).