(3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile

C16H17F3N4OS — CID 97257221

IUPAC(3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile
SMILESCc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)N1CCSC[C@H]1C#N)CC2
InChIInChI=1S/C16H17F3N4OS/c1-9-21-13-3-2-10(6-12(13)14(22-9)16(17,18)19)15(24)23-4-5-25-8-11(23)7-20/h10-11H,2-6,8H2,1H3/t10-,11-/m1/s1
InChIKeyUWLKMEKEYJBXDA-GHMZBOCLSA-N
MW370.40 g/mol
LogP2.38
Rot. Bonds1

About (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile

(3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile (PubChem CID 97257221) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile
PubChem CID97257221
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name(3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile
SMILESCc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)N1CCSC[C@H]1C#N)CC2
InChIInChI=1S/C16H17F3N4OS/c1-9-21-13-3-2-10(6-12(13)14(22-9)16(17,18)19)15(24)23-4-5-25-8-11(23)7-20/h10-11H,2-6,8H2,1H3/t10-,11-/m1/s1
InChIKeyUWLKMEKEYJBXDA-GHMZBOCLSA-N
XLogP2.38
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile?
The IUPAC name of (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile (CID 97257221) is (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile.
What is the SMILES notation for (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile?
The canonical SMILES for (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile is Cc1nc2c(c(C(F)(F)F)n1)C[C@H](C(=O)N1CCSC[C@H]1C#N)CC2.
What is the InChIKey of (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile?
The InChIKey is UWLKMEKEYJBXDA-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-9-21-13-3-2-10(6-12(13)14(22-9)16(17,18)19)15(24)23-4-5-25-8-11(23)7-20/h10-11H,2-6,8H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile?
(3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile has a molecular weight of 370.40 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(6R)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carbonyl]thiomorpholine-3-carbonitrile is sourced from PubChem (CID 97257221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).