9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one

C18H20ClN3OS — CID 70637882

IUPAC9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
SMILESCN(C)CCCN1C(=O)N=S(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN3OS/c1-21(2)11-6-12-22-16-10-9-14(19)13-17(16)24(20-18(22)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyYKEFXEPGUZBDKI-UHFFFAOYSA-N
MW361.90 g/mol
LogP4.45
Rot. Bonds5

About 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one

9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one (PubChem CID 70637882) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one.

Molecular Properties

Compound Name9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
PubChem CID70637882
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one
SMILESCN(C)CCCN1C(=O)N=S(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C18H20ClN3OS/c1-21(2)11-6-12-22-16-10-9-14(19)13-17(16)24(20-18(22)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyYKEFXEPGUZBDKI-UHFFFAOYSA-N
XLogP4.45
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one?
The IUPAC name of 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one (CID 70637882) is 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one.
What is the SMILES notation for 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one?
The canonical SMILES for 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one is CN(C)CCCN1C(=O)N=S(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one?
The InChIKey is YKEFXEPGUZBDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-21(2)11-6-12-22-16-10-9-14(19)13-17(16)24(20-18(22)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3.
What are the key properties of 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one?
9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one has a molecular weight of 361.90 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-[3-(dimethylamino)propyl]-2-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-4-one is sourced from PubChem (CID 70637882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).