3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide

C12H12FN3OS — CID 114180408

IUPAC3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(C(N)=S)cc2F)o1
InChIInChI=1S/C12H12FN3OS/c1-7-5-16-11(17-7)6-15-10-3-2-8(12(14)18)4-9(10)13/h2-5,15H,6H2,1H3,(H2,14,18)
InChIKeyARBMZCSGQPOSMS-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.37
Rot. Bonds4

About 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide

3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide (PubChem CID 114180408) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
PubChem CID114180408
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(C(N)=S)cc2F)o1
InChIInChI=1S/C12H12FN3OS/c1-7-5-16-11(17-7)6-15-10-3-2-8(12(14)18)4-9(10)13/h2-5,15H,6H2,1H3,(H2,14,18)
InChIKeyARBMZCSGQPOSMS-UHFFFAOYSA-N
XLogP2.37
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.37
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

3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306579
4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide
CID 106372530
3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114125574
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418115
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106372384
methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 114180877
3-fluoro-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418060
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729
3,5-difluoro-6-hydrazinyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyridin-2-amine
CID 106379001
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide (CID 114180408) is 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide is Cc1cnc(CNc2ccc(C(N)=S)cc2F)o1.
What is the InChIKey of 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is ARBMZCSGQPOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-7-5-16-11(17-7)6-15-10-3-2-8(12(14)18)4-9(10)13/h2-5,15H,6H2,1H3,(H2,14,18).
What are the key properties of 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide?
3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 265.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114180408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).