1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea

C19H22N4O3S2 — CID 22303299

IUPAC1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea
SMILESNC(=S)N(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C19H22N4O3S2/c20-19(27)23(16-9-3-1-4-10-16)21-18(24)15-8-7-13-22(14-15)28(25,26)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,20,27)(H,21,24)
InChIKeyZJQRXKMZGAVYMF-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.87
Rot. Bonds4

About 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea

1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea (PubChem CID 22303299) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea
PubChem CID22303299
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea
SMILESNC(=S)N(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C19H22N4O3S2/c20-19(27)23(16-9-3-1-4-10-16)21-18(24)15-8-7-13-22(14-15)28(25,26)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,20,27)(H,21,24)
InChIKeyZJQRXKMZGAVYMF-UHFFFAOYSA-N
XLogP1.87
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3S)-1-(benzenesulfonyl)-N-cycloheptylpiperidine-3-carboxamide
CID 39898448
1-(benzenesulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 134025371
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
N-[2-(aminomethyl)cyclopentyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 119603072
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
(3R)-1-(benzenesulfonyl)-N-(2-phenylphenyl)piperidine-3-carboxamide
CID 1445014
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-ethylsulfonyl-N'-methyl-N'-phenylpiperidine-3-carbohydrazide
CID 126797972
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
2-[1-(benzenesulfonyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198963

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea (CID 22303299) is 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea is NC(=S)N(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea?
The InChIKey is ZJQRXKMZGAVYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c20-19(27)23(16-9-3-1-4-10-16)21-18(24)15-8-7-13-22(14-15)28(25,26)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2,(H2,20,27)(H,21,24).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea?
1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea has a molecular weight of 418.54 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-1-phenylthiourea is sourced from PubChem (CID 22303299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).