4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione

C18H13N3S — CID 2755103

IUPAC4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione
SMILESC1=CC=C2C(=C1)C=CC=C2NC3=NC(=S)NC4=CC=CC=C43
InChIInChI=1S/C18H13N3S/c22-18-20-16-10-4-3-9-14(16)17(21-18)19-15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H2,19,20,21,22)
InChIKeyOHINBLHJFOXSPQ-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.90
Rot. Bonds2

About 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione

4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione (PubChem CID 2755103) has the molecular formula C18H13N3S and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione
PubChem CID2755103
Molecular FormulaC18H13N3S
Molecular Weight303.40 g/mol
Exact Mass303.08
IUPAC Name4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione
SMILESC1=CC=C2C(=C1)C=CC=C2NC3=NC(=S)NC4=CC=CC=C43
InChIInChI=1S/C18H13N3S/c22-18-20-16-10-4-3-9-14(16)17(21-18)19-15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H2,19,20,21,22)
InChIKeyOHINBLHJFOXSPQ-UHFFFAOYSA-N
XLogP3.90
TPSA68.50 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity461

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Alpha-Naphthylthiourea
CID 736366
2-Aminoperimidine
CID 112416
Mls002608127
CID 4201092
N,N'-Di-1-naphthalenylthiourea
CID 3034003
3-(1H-Perimidin-2-yl)aniline
CID 621146
2-methyl-1H-perimidine
CID 750290
Perimidine, 1-methyl-2-phenyl-
CID 206514
Pyrimidin-2-ylaminehydrobromide sesquihydrate
CID 2724235
1H-Perimidin-2-amine, hydrochloride (1:1)
CID 112415
1-(3-Methylphenyl)-3-naphthalen-1-ylthiourea
CID 2412448
1,2-Dinaphthalen-1-ylguanidine
CID 344343
N-(1-naphthyl)-N'-(m-ethylphenyl)guanidine
CID 9817442

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione (CID 2755103) is 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione is C1=CC=C2C(=C1)C=CC=C2NC3=NC(=S)NC4=CC=CC=C43.
What is the InChIKey of 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione?
The InChIKey is OHINBLHJFOXSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S/c22-18-20-16-10-4-3-9-14(16)17(21-18)19-15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H2,19,20,21,22).
What are the key properties of 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione?
4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione has a molecular weight of 303.40 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 2755103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).