[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea

C14H12N4OS — CID 30031811

IUPAC[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea
SMILESNC(=S)NCc1ccc(-c2nc3cnccc3o2)cc1
InChIInChI=1S/C14H12N4OS/c15-14(20)17-7-9-1-3-10(4-2-9)13-18-11-8-16-6-5-12(11)19-13/h1-6,8H,7H2,(H3,15,17,20)
InChIKeyALKBRXQPIDLEAH-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.22
Rot. Bonds3

About [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea

[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea (PubChem CID 30031811) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea.

Molecular Properties

Compound Name[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea
PubChem CID30031811
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea
SMILESNC(=S)NCc1ccc(-c2nc3cnccc3o2)cc1
InChIInChI=1S/C14H12N4OS/c15-14(20)17-7-9-1-3-10(4-2-9)13-18-11-8-16-6-5-12(11)19-13/h1-6,8H,7H2,(H3,15,17,20)
InChIKeyALKBRXQPIDLEAH-UHFFFAOYSA-N
XLogP2.22
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-([1,3]oxazolo[4,5-c]pyridin-2-yl)benzoate
CID 66864810
5-bromo-N-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 29127725
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 130446005
N-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 39311457
2-chloro-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)aniline
CID 28692665
(4-methylphenyl)methylthiourea;hydrochloride
CID 22226303
4-([1,3]oxazolo[4,5-c]pyridin-2-yl)-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610216
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide
CID 22777679
2-(3-iodophenyl)-[1,3]oxazolo[4,5-c]pyridine
CID 91677478
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 2994943
2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazol-5-amine
CID 882263

Frequently Asked Questions

What is the IUPAC name of [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea?
The IUPAC name of [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea (CID 30031811) is [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea.
What is the SMILES notation for [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea?
The canonical SMILES for [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea is NC(=S)NCc1ccc(-c2nc3cnccc3o2)cc1.
What is the InChIKey of [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea?
The InChIKey is ALKBRXQPIDLEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c15-14(20)17-7-9-1-3-10(4-2-9)13-18-11-8-16-6-5-12(11)19-13/h1-6,8H,7H2,(H3,15,17,20).
What are the key properties of [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea?
[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea has a molecular weight of 284.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]methylthiourea is sourced from PubChem (CID 30031811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).