1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate

C18H31N3O3S — CID 90987603

IUPAC1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate
SMILES[H]/N=C(/SC(=C)NC(=O)C1CC(O)CN1CC1CCOCC1)C(C)(C)C
InChIInChI=1S/C18H31N3O3S/c1-12(25-17(19)18(2,3)4)20-16(23)15-9-14(22)11-21(15)10-13-5-7-24-8-6-13/h13-15,19,22H,1,5-11H2,2-4H3,(H,20,23)/b19-17+
InChIKeyMSXBPSPMJCANII-HTXNQAPBSA-N
MW369.53 g/mol
LogP2.19
Rot. Bonds5

About 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate

1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate (PubChem CID 90987603) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate.

Molecular Properties

Compound Name1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate
PubChem CID90987603
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Name1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate
SMILES[H]/N=C(/SC(=C)NC(=O)C1CC(O)CN1CC1CCOCC1)C(C)(C)C
InChIInChI=1S/C18H31N3O3S/c1-12(25-17(19)18(2,3)4)20-16(23)15-9-14(22)11-21(15)10-13-5-7-24-8-6-13/h13-15,19,22H,1,5-11H2,2-4H3,(H,20,23)/b19-17+
InChIKeyMSXBPSPMJCANII-HTXNQAPBSA-N
XLogP2.19
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate 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 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate?
The IUPAC name of 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate (CID 90987603) is 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate.
What is the SMILES notation for 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate?
The canonical SMILES for 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate is [H]/N=C(/SC(=C)NC(=O)C1CC(O)CN1CC1CCOCC1)C(C)(C)C.
What is the InChIKey of 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate?
The InChIKey is MSXBPSPMJCANII-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-12(25-17(19)18(2,3)4)20-16(23)15-9-14(22)11-21(15)10-13-5-7-24-8-6-13/h13-15,19,22H,1,5-11H2,2-4H3,(H,20,23)/b19-17+.
What are the key properties of 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate?
1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate has a molecular weight of 369.53 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-1-(oxan-4-ylmethyl)pyrrolidine-2-carbonyl]amino]ethenyl 2,2-dimethylpropanimidothioate is sourced from PubChem (CID 90987603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).