2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

C20H22FN3OS — CID 21234816

IUPAC2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)CC1
InChIInChI=1S/C20H22FN3OS/c1-14-10-12-24(13-11-14)16-8-6-15(7-9-16)22-20(26)23-19(25)17-4-2-3-5-18(17)21/h2-9,14H,10-13H2,1H3,(H2,22,23,25,26)
InChIKeyRAQDQJINFALPID-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.19
Rot. Bonds3

About 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide

2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 21234816) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID21234816
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)CC1
InChIInChI=1S/C20H22FN3OS/c1-14-10-12-24(13-11-14)16-8-6-15(7-9-16)22-20(26)23-19(25)17-4-2-3-5-18(17)21/h2-9,14H,10-13H2,1H3,(H2,22,23,25,26)
InChIKeyRAQDQJINFALPID-UHFFFAOYSA-N
XLogP4.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
2-fluoro-N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809546
2-fluoro-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 833904
2-fluoro-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1298874
methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
CID 108992322
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770
5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913788
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
2-fluoro-N-[(3-fluoro-4-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 17091797
N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide
CID 45243203
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide (CID 21234816) is 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is CC1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)CC1.
What is the InChIKey of 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is RAQDQJINFALPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-14-10-12-24(13-11-14)16-8-6-15(7-9-16)22-20(26)23-19(25)17-4-2-3-5-18(17)21/h2-9,14H,10-13H2,1H3,(H2,22,23,25,26).
What are the key properties of 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 371.48 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 21234816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).