1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea

C14H17N5OS2 — CID 22302225

IUPAC1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea
SMILESC=CCN(NC(=O)c1sc2nc(C)cc(C)c2c1N)C(N)=S
InChIInChI=1S/C14H17N5OS2/c1-4-5-19(14(16)21)18-12(20)11-10(15)9-7(2)6-8(3)17-13(9)22-11/h4,6H,1,5,15H2,2-3H3,(H2,16,21)(H,18,20)
InChIKeyXISRXIXFMBQSQX-UHFFFAOYSA-N
MW335.46 g/mol
LogP1.87
Rot. Bonds3

About 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea

1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea (PubChem CID 22302225) has the molecular formula C14H17N5OS2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea
PubChem CID22302225
Molecular FormulaC14H17N5OS2
Molecular Weight335.46 g/mol
Exact Mass335.09
IUPAC Name1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea
SMILESC=CCN(NC(=O)c1sc2nc(C)cc(C)c2c1N)C(N)=S
InChIInChI=1S/C14H17N5OS2/c1-4-5-19(14(16)21)18-12(20)11-10(15)9-7(2)6-8(3)17-13(9)22-11/h4,6H,1,5,15H2,2-3H3,(H2,16,21)(H,18,20)
InChIKeyXISRXIXFMBQSQX-UHFFFAOYSA-N
XLogP1.87
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea?
The IUPAC name of 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea (CID 22302225) is 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea.
What is the SMILES notation for 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea?
The canonical SMILES for 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea is C=CCN(NC(=O)c1sc2nc(C)cc(C)c2c1N)C(N)=S.
What is the InChIKey of 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea?
The InChIKey is XISRXIXFMBQSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS2/c1-4-5-19(14(16)21)18-12(20)11-10(15)9-7(2)6-8(3)17-13(9)22-11/h4,6H,1,5,15H2,2-3H3,(H2,16,21)(H,18,20).
What are the key properties of 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea?
1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea has a molecular weight of 335.46 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonyl)amino]-1-prop-2-enylthiourea is sourced from PubChem (CID 22302225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).