6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione

C19H22ClN3OS — CID 22758101

IUPAC6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione
SMILESCN(C)CCCN1C(=S)NC(O)(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H22ClN3OS/c1-22(2)11-6-12-23-17-10-9-15(20)13-16(17)19(24,21-18(23)25)14-7-4-3-5-8-14/h3-5,7-10,13,24H,6,11-12H2,1-2H3,(H,21,25)
InChIKeyYJTLSHKHYHKHCD-UHFFFAOYSA-N
MW375.93 g/mol
LogP3.18
Rot. Bonds5

About 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione

6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione (PubChem CID 22758101) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione.

Molecular Properties

Compound Name6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione
PubChem CID22758101
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione
SMILESCN(C)CCCN1C(=S)NC(O)(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H22ClN3OS/c1-22(2)11-6-12-23-17-10-9-15(20)13-16(17)19(24,21-18(23)25)14-7-4-3-5-8-14/h3-5,7-10,13,24H,6,11-12H2,1-2H3,(H,21,25)
InChIKeyYJTLSHKHYHKHCD-UHFFFAOYSA-N
XLogP3.18
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione?
The IUPAC name of 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione (CID 22758101) is 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione.
What is the SMILES notation for 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione?
The canonical SMILES for 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione is CN(C)CCCN1C(=S)NC(O)(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione?
The InChIKey is YJTLSHKHYHKHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-22(2)11-6-12-23-17-10-9-15(20)13-16(17)19(24,21-18(23)25)14-7-4-3-5-8-14/h3-5,7-10,13,24H,6,11-12H2,1-2H3,(H,21,25).
What are the key properties of 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione?
6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione has a molecular weight of 375.93 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[3-(dimethylamino)propyl]-4-hydroxy-4-phenyl-3H-quinazoline-2-thione is sourced from PubChem (CID 22758101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).