1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea

C19H29N3O2S2 — CID 27521970

IUPAC1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=S)NC3CCCC3)cc2)C1
InChIInChI=1S/C19H29N3O2S2/c1-14-11-15(2)13-22(12-14)26(23,24)18-9-7-17(8-10-18)21-19(25)20-16-5-3-4-6-16/h7-10,14-16H,3-6,11-13H2,1-2H3,(H2,20,21,25)/t14-,15+
InChIKeyYFFQBJVYWWUTCA-GASCZTMLSA-N
MW395.59 g/mol
LogP3.58
Rot. Bonds4

About 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea

1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea (PubChem CID 27521970) has the molecular formula C19H29N3O2S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
PubChem CID27521970
Molecular FormulaC19H29N3O2S2
Molecular Weight395.59 g/mol
Exact Mass395.17
IUPAC Name1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=S)NC3CCCC3)cc2)C1
InChIInChI=1S/C19H29N3O2S2/c1-14-11-15(2)13-22(12-14)26(23,24)18-9-7-17(8-10-18)21-19(25)20-16-5-3-4-6-16/h7-10,14-16H,3-6,11-13H2,1-2H3,(H2,20,21,25)/t14-,15+
InChIKeyYFFQBJVYWWUTCA-GASCZTMLSA-N
XLogP3.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
CID 7921879
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
CID 27525387
1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 29057113
2-cyclopentyloxy-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51958223
N-cyclopropyl-2-[4-[2-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30627581
(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520918
(3R,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520917
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624511
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 29056312
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55690874
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea (CID 27521970) is 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=S)NC3CCCC3)cc2)C1.
What is the InChIKey of 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea?
The InChIKey is YFFQBJVYWWUTCA-GASCZTMLSA-N. The full InChI is InChI=1S/C19H29N3O2S2/c1-14-11-15(2)13-22(12-14)26(23,24)18-9-7-17(8-10-18)21-19(25)20-16-5-3-4-6-16/h7-10,14-16H,3-6,11-13H2,1-2H3,(H2,20,21,25)/t14-,15+.
What are the key properties of 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea?
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea has a molecular weight of 395.59 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea is sourced from PubChem (CID 27521970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).