1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea

C16H17F3N4OS — CID 71797155

IUPAC1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea
SMILESO=C(NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1cccs1
InChIInChI=1S/C16H17F3N4OS/c17-16(18,19)14-10-4-1-2-5-11(10)21-12(22-14)7-8-20-15(24)23-13-6-3-9-25-13/h3,6,9H,1-2,4-5,7-8H2,(H2,20,23,24)
InChIKeyQLKZWRBJPLZGBD-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.80
Rot. Bonds4

About 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea

1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea (PubChem CID 71797155) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea
PubChem CID71797155
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea
SMILESO=C(NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1cccs1
InChIInChI=1S/C16H17F3N4OS/c17-16(18,19)14-10-4-1-2-5-11(10)21-12(22-14)7-8-20-15(24)23-13-6-3-9-25-13/h3,6,9H,1-2,4-5,7-8H2,(H2,20,23,24)
InChIKeyQLKZWRBJPLZGBD-UHFFFAOYSA-N
XLogP3.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea?
The IUPAC name of 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea (CID 71797155) is 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea.
What is the SMILES notation for 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea?
The canonical SMILES for 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea is O=C(NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)Nc1cccs1.
What is the InChIKey of 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea?
The InChIKey is QLKZWRBJPLZGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c17-16(18,19)14-10-4-1-2-5-11(10)21-12(22-14)7-8-20-15(24)23-13-6-3-9-25-13/h3,6,9H,1-2,4-5,7-8H2,(H2,20,23,24).
What are the key properties of 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea?
1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea has a molecular weight of 370.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-3-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 71797155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).