3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione

C11H11ClN2O2S2 — CID 10149570

IUPAC3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(Cl)cc2c(=O)n1CC(S)CS
InChIInChI=1S/C11H11ClN2O2S2/c12-6-1-2-9-8(3-6)10(15)14(11(16)13-9)4-7(18)5-17/h1-3,7,17-18H,4-5H2,(H,13,16)
InChIKeyXKFNHOXFAAJWFP-UHFFFAOYSA-N
MW302.81 g/mol
LogP1.57
Rot. Bonds3

About 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione

3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione (PubChem CID 10149570) has the molecular formula C11H11ClN2O2S2 and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione
PubChem CID10149570
Molecular FormulaC11H11ClN2O2S2
Molecular Weight302.81 g/mol
Exact Mass302.00
IUPAC Name3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(Cl)cc2c(=O)n1CC(S)CS
InChIInChI=1S/C11H11ClN2O2S2/c12-6-1-2-9-8(3-6)10(15)14(11(16)13-9)4-7(18)5-17/h1-3,7,17-18H,4-5H2,(H,13,16)
InChIKeyXKFNHOXFAAJWFP-UHFFFAOYSA-N
XLogP1.57
TPSA54.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione (CID 10149570) is 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione is O=c1[nH]c2ccc(Cl)cc2c(=O)n1CC(S)CS.
What is the InChIKey of 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione?
The InChIKey is XKFNHOXFAAJWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S2/c12-6-1-2-9-8(3-6)10(15)14(11(16)13-9)4-7(18)5-17/h1-3,7,17-18H,4-5H2,(H,13,16).
What are the key properties of 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione?
3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione has a molecular weight of 302.81 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(sulfanyl)propyl]-6-chloro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 10149570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).