N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide

C15H20FN3OS — CID 79158420

IUPACN-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C(=O)NCc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C15H20FN3OS/c1-10-3-2-6-19(9-10)15(20)18-8-12-5-4-11(14(17)21)7-13(12)16/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyROJNBYZRCMXNJP-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.40
Rot. Bonds3

About N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide

N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide (PubChem CID 79158420) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide
PubChem CID79158420
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC NameN-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C(=O)NCc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C15H20FN3OS/c1-10-3-2-6-19(9-10)15(20)18-8-12-5-4-11(14(17)21)7-13(12)16/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyROJNBYZRCMXNJP-UHFFFAOYSA-N
XLogP2.40
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamothioyl-2-fluorophenyl)methyl]cyclopentanecarboxamide
CID 63359331
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 95663808
(3R)-3-[carbamoyl(cyclopropyl)amino]-N-[(4-ethyl-2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 170731630
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 63359465
(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
CID 170731589
N-[(2,4-difluorophenyl)methyl]azepane-1-carboxamide
CID 115598132
N-[3-(aminomethyl)-4-fluorophenyl]-3-methylpiperidine-1-carboxamide
CID 79159528
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
(3R)-N-[[2-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 95641004
N-[(2-fluorophenyl)methyl]-1-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108975681
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-1-carboxamide
CID 79155872

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide (CID 79158420) is N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide is CC1CCCN(C(=O)NCc2ccc(C(N)=S)cc2F)C1.
What is the InChIKey of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide?
The InChIKey is ROJNBYZRCMXNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-10-3-2-6-19(9-10)15(20)18-8-12-5-4-11(14(17)21)7-13(12)16/h4-5,7,10H,2-3,6,8-9H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide?
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioyl-2-fluorophenyl)methyl]-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 79158420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).