3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate

C15H16ClN3O4S — CID 10384490

IUPAC3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCOc1oc(=O)c2cc(NC(C)=O)ccc2c1Cl
InChIInChI=1S/C15H16ClN3O4S/c1-8(20)19-9-3-4-10-11(7-9)13(21)23-14(12(10)16)22-5-2-6-24-15(17)18/h3-4,7H,2,5-6H2,1H3,(H3,17,18)(H,19,20)
InChIKeyXHPIXEQBGBOZFH-UHFFFAOYSA-N
MW369.83 g/mol
LogP2.80
Rot. Bonds6

About 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate

3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate (PubChem CID 10384490) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate.

Molecular Properties

Compound Name3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
PubChem CID10384490
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC Name3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCOc1oc(=O)c2cc(NC(C)=O)ccc2c1Cl
InChIInChI=1S/C15H16ClN3O4S/c1-8(20)19-9-3-4-10-11(7-9)13(21)23-14(12(10)16)22-5-2-6-24-15(17)18/h3-4,7H,2,5-6H2,1H3,(H3,17,18)(H,19,20)
InChIKeyXHPIXEQBGBOZFH-UHFFFAOYSA-N
XLogP2.80
TPSA118.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate?
The IUPAC name of 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate (CID 10384490) is 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate.
What is the SMILES notation for 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate?
The canonical SMILES for 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate is [H]/N=C(\N)SCCCOc1oc(=O)c2cc(NC(C)=O)ccc2c1Cl.
What is the InChIKey of 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate?
The InChIKey is XHPIXEQBGBOZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c1-8(20)19-9-3-4-10-11(7-9)13(21)23-14(12(10)16)22-5-2-6-24-15(17)18/h3-4,7H,2,5-6H2,1H3,(H3,17,18)(H,19,20).
What are the key properties of 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate?
3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate has a molecular weight of 369.83 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate is sourced from PubChem (CID 10384490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).