1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea

C18H23ClN6O3S2 — CID 29092936

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H23ClN6O3S2/c1-30(27,28)25-8-2-3-14(11-25)17(26)22-23-18(29)21-16-9-20-24(12-16)10-13-4-6-15(19)7-5-13/h4-7,9,12,14H,2-3,8,10-11H2,1H3,(H,22,26)(H2,21,23,29)/t14-/m0/s1
InChIKeyFSIOPXQQXKSWCR-AWEZNQCLSA-N
MW471.01 g/mol
LogP1.57
Rot. Bonds5

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea (PubChem CID 29092936) has the molecular formula C18H23ClN6O3S2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
PubChem CID29092936
Molecular FormulaC18H23ClN6O3S2
Molecular Weight471.01 g/mol
Exact Mass470.10
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H23ClN6O3S2/c1-30(27,28)25-8-2-3-14(11-25)17(26)22-23-18(29)21-16-9-20-24(12-16)10-13-4-6-15(19)7-5-13/h4-7,9,12,14H,2-3,8,10-11H2,1H3,(H,22,26)(H2,21,23,29)/t14-/m0/s1
InChIKeyFSIOPXQQXKSWCR-AWEZNQCLSA-N
XLogP1.57
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 51.57
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

1-(4-chlorophenyl)sulfonyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperidine-4-carboxamide
CID 19411726
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea
CID 40822907
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111566301
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]piperidine-3-carboxamide;hydrochloride
CID 126786611
(3S)-N-[3-(4-chlorophenyl)propyl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 51587994
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea
CID 9317527
(3R)-1-N-(1-benzylpyrazol-4-yl)-3-N-methylpiperidine-1,3-dicarboxamide
CID 95899241
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]oxolane-2-carboxamide
CID 71993905
(2R)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]oxolane-2-carboxamide
CID 35593011
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642
1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea (CID 29092936) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea is CS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)C1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea?
The InChIKey is FSIOPXQQXKSWCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23ClN6O3S2/c1-30(27,28)25-8-2-3-14(11-25)17(26)22-23-18(29)21-16-9-20-24(12-16)10-13-4-6-15(19)7-5-13/h4-7,9,12,14H,2-3,8,10-11H2,1H3,(H,22,26)(H2,21,23,29)/t14-/m0/s1.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea has a molecular weight of 471.01 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 29092936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).