(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate

C16H23FN4O2S — CID 76581180

IUPAC(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCC(CNC(=S)NN)C(F)C2)cc1
InChIInChI=1S/C16H23FN4O2S/c1-11-2-4-12(5-3-11)10-23-16(22)21-7-6-13(14(17)9-21)8-19-15(24)20-18/h2-5,13-14H,6-10,18H2,1H3,(H2,19,20,24)
InChIKeyCKUDCBBQWMXCPC-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.63
Rot. Bonds4

About (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate

(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 76581180) has the molecular formula C16H23FN4O2S and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
PubChem CID76581180
Molecular FormulaC16H23FN4O2S
Molecular Weight354.45 g/mol
Exact Mass354.15
IUPAC Name(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCC(CNC(=S)NN)C(F)C2)cc1
InChIInChI=1S/C16H23FN4O2S/c1-11-2-4-12(5-3-11)10-23-16(22)21-7-6-13(14(17)9-21)8-19-15(24)20-18/h2-5,13-14H,6-10,18H2,1H3,(H2,19,20,24)
InChIKeyCKUDCBBQWMXCPC-UHFFFAOYSA-N
XLogP1.63
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl (3S,4R)-4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 131727639
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59705396
(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 121415318
ethyl 3-fluoro-4-[(hydrazinecarbonylamino)methyl]piperidine-1-carboxylate
CID 58902813
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate
CID 121415311
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
(3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
CID 121415380
(4-methylphenyl)methyl 4-[[(4-acetylbenzoyl)amino]methyl]piperidine-1-carboxylate
CID 58933564
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate (CID 76581180) is (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate is Cc1ccc(COC(=O)N2CCC(CNC(=S)NN)C(F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is CKUDCBBQWMXCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2S/c1-11-2-4-12(5-3-11)10-23-16(22)21-7-6-13(14(17)9-21)8-19-15(24)20-18/h2-5,13-14H,6-10,18H2,1H3,(H2,19,20,24).
What are the key properties of (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate?
(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 76581180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).