N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

C14H18F3N3O2S — CID 50962549

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESO=S1(=O)CCC(CNc2nc3c(c(C(F)(F)F)n2)CCCC3)C1
InChIInChI=1S/C14H18F3N3O2S/c15-14(16,17)12-10-3-1-2-4-11(10)19-13(20-12)18-7-9-5-6-23(21,22)8-9/h9H,1-8H2,(H,18,19,20)
InChIKeyHQGRLMRBAMTSEL-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.22
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 50962549) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID50962549
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESO=S1(=O)CCC(CNc2nc3c(c(C(F)(F)F)n2)CCCC3)C1
InChIInChI=1S/C14H18F3N3O2S/c15-14(16,17)12-10-3-1-2-4-11(10)19-13(20-12)18-7-9-5-6-23(21,22)8-9/h9H,1-8H2,(H,18,19,20)
InChIKeyHQGRLMRBAMTSEL-UHFFFAOYSA-N
XLogP2.22
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine (CID 50962549) is N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine is O=S1(=O)CCC(CNc2nc3c(c(C(F)(F)F)n2)CCCC3)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is HQGRLMRBAMTSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c15-14(16,17)12-10-3-1-2-4-11(10)19-13(20-12)18-7-9-5-6-23(21,22)8-9/h9H,1-8H2,(H,18,19,20).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 349.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 50962549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).