1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea

C18H13N3OS — CID 126212523

IUPAC1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea
SMILESS=C(Nc1ccc2conc2c1)Nc1cccc2ccccc12
InChIInChI=1S/C18H13N3OS/c23-18(19-14-9-8-13-11-22-21-17(13)10-14)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,19,20,23)
InChIKeyUDGMQAKHNFJYRP-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.79
Rot. Bonds2

About 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea

1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea (PubChem CID 126212523) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea
PubChem CID126212523
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea
SMILESS=C(Nc1ccc2conc2c1)Nc1cccc2ccccc12
InChIInChI=1S/C18H13N3OS/c23-18(19-14-9-8-13-11-22-21-17(13)10-14)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,19,20,23)
InChIKeyUDGMQAKHNFJYRP-UHFFFAOYSA-N
XLogP4.79
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea
CID 126210908
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680322
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 971924
1-naphthalen-1-yl-3-(2,3,5,6-tetrafluorophenyl)thiourea
CID 17298792
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
CID 2361774
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
1-(5-chloro-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 19686288
1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23960305
1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 9234986
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135

Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea (CID 126212523) is 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea is S=C(Nc1ccc2conc2c1)Nc1cccc2ccccc12.
What is the InChIKey of 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea?
The InChIKey is UDGMQAKHNFJYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c23-18(19-14-9-8-13-11-22-21-17(13)10-14)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,19,20,23).
What are the key properties of 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea?
1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea has a molecular weight of 319.39 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzoxazol-6-yl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 126212523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).