1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea

C18H23FN6O3S2 — CID 40822907

IUPAC1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
SMILESCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2ccn(Cc3ccccc3F)n2)C1
InChIInChI=1S/C18H23FN6O3S2/c1-30(27,28)25-9-4-6-14(12-25)17(26)21-22-18(29)20-16-8-10-24(23-16)11-13-5-2-3-7-15(13)19/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3,(H,21,26)(H2,20,22,23,29)/t14-/m1/s1
InChIKeyKAJZKLROXDMNKB-CQSZACIVSA-N
MW454.55 g/mol
LogP1.06
Rot. Bonds5

About 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea

1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea (PubChem CID 40822907) has the molecular formula C18H23FN6O3S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
PubChem CID40822907
Molecular FormulaC18H23FN6O3S2
Molecular Weight454.55 g/mol
Exact Mass454.13
IUPAC Name1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
SMILESCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2ccn(Cc3ccccc3F)n2)C1
InChIInChI=1S/C18H23FN6O3S2/c1-30(27,28)25-9-4-6-14(12-25)17(26)21-22-18(29)20-16-8-10-24(23-16)11-13-5-2-3-7-15(13)19/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3,(H,21,26)(H2,20,22,23,29)/t14-/m1/s1
InChIKeyKAJZKLROXDMNKB-CQSZACIVSA-N
XLogP1.06
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19286071
2-[3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 125153290
2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 119230903
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559689
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
CID 29092936
2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19285994
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395220
N-[2-(hydroxymethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 61497891
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 134003179
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19285254
1-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918336

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea (CID 40822907) is 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea is CS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2ccn(Cc3ccccc3F)n2)C1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea?
The InChIKey is KAJZKLROXDMNKB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23FN6O3S2/c1-30(27,28)25-9-4-6-14(12-25)17(26)21-22-18(29)20-16-8-10-24(23-16)11-13-5-2-3-7-15(13)19/h2-3,5,7-8,10,14H,4,6,9,11-12H2,1H3,(H,21,26)(H2,20,22,23,29)/t14-/m1/s1.
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea?
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea has a molecular weight of 454.55 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 40822907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).