1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea

C16H17FN4OS2 — CID 156695389

IUPAC1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1NC(=S)NC(=O)NS
InChIInChI=1S/C16H17FN4OS2/c1-9(2)12-6-11(17)7-13(10-4-3-5-18-8-10)14(12)19-16(23)20-15(22)21-24/h3-9,24H,1-2H3,(H3,19,20,21,22,23)
InChIKeyWYWBDZKMCSHIAY-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.85
Rot. Bonds3

About 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea

1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea (PubChem CID 156695389) has the molecular formula C16H17FN4OS2 and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea.

Molecular Properties

Compound Name1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea
PubChem CID156695389
Molecular FormulaC16H17FN4OS2
Molecular Weight364.47 g/mol
Exact Mass364.08
IUPAC Name1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1NC(=S)NC(=O)NS
InChIInChI=1S/C16H17FN4OS2/c1-9(2)12-6-11(17)7-13(10-4-3-5-18-8-10)14(12)19-16(23)20-15(22)21-24/h3-9,24H,1-2H3,(H3,19,20,21,22,23)
InChIKeyWYWBDZKMCSHIAY-UHFFFAOYSA-N
XLogP3.85
TPSA66.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate
CID 151894787
1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea
CID 137380156
1-(amino-oxo-pyridin-3-yl-λ6-sulfanylidene)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 146450693
4-fluoro-2,6-dipyridin-3-ylaniline
CID 46316799
3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
CID 161419774
3-(5-fluoro-2-iodo-3-pyridin-3-ylphenyl)pyridine
CID 46316519
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea
CID 150340312
4-methyl-3-propan-2-yl-5-pyridin-3-ylpyridine
CID 89458114
2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide
CID 155464161
1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one
CID 158131778
3-(4-fluoro-3-propan-2-ylphenyl)pyridine
CID 83381583
1-(3,5-difluorophenyl)-3-[(1R)-2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 95239719

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea?
The IUPAC name of 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea (CID 156695389) is 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea.
What is the SMILES notation for 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea?
The canonical SMILES for 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea is CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=S)NC(=O)NS.
What is the InChIKey of 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea?
The InChIKey is WYWBDZKMCSHIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4OS2/c1-9(2)12-6-11(17)7-13(10-4-3-5-18-8-10)14(12)19-16(23)20-15(22)21-24/h3-9,24H,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea?
1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea has a molecular weight of 364.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea is sourced from PubChem (CID 156695389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).