4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide

C9H15N5OS — CID 107042983

IUPAC4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide
SMILESCn1cc(CN2CCOC(C(N)=S)C2)nn1
InChIInChI=1S/C9H15N5OS/c1-13-4-7(11-12-13)5-14-2-3-15-8(6-14)9(10)16/h4,8H,2-3,5-6H2,1H3,(H2,10,16)
InChIKeyUYYFJHCASDJYHO-UHFFFAOYSA-N
MW241.32 g/mol
LogP-0.70
Rot. Bonds3

About 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide

4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide (PubChem CID 107042983) has the molecular formula C9H15N5OS and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide
PubChem CID107042983
Molecular FormulaC9H15N5OS
Molecular Weight241.32 g/mol
Exact Mass241.10
IUPAC Name4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide
SMILESCn1cc(CN2CCOC(C(N)=S)C2)nn1
InChIInChI=1S/C9H15N5OS/c1-13-4-7(11-12-13)5-14-2-3-15-8(6-14)9(10)16/h4,8H,2-3,5-6H2,1H3,(H2,10,16)
InChIKeyUYYFJHCASDJYHO-UHFFFAOYSA-N
XLogP-0.70
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide 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 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide?
The IUPAC name of 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide (CID 107042983) is 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide.
What is the SMILES notation for 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide?
The canonical SMILES for 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide is Cn1cc(CN2CCOC(C(N)=S)C2)nn1.
What is the InChIKey of 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide?
The InChIKey is UYYFJHCASDJYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS/c1-13-4-7(11-12-13)5-14-2-3-15-8(6-14)9(10)16/h4,8H,2-3,5-6H2,1H3,(H2,10,16).
What are the key properties of 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide?
4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide has a molecular weight of 241.32 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide is sourced from PubChem (CID 107042983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).