1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea

C17H26N4O3S2 — CID 8729712

IUPAC1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NNC(=S)NC(C)C)C2)cc1
InChIInChI=1S/C17H26N4O3S2/c1-12(2)18-17(25)20-19-16(22)14-5-4-10-21(11-14)26(23,24)15-8-6-13(3)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,19,22)(H2,18,20,25)/t14-/m0/s1
InChIKeySNCZIABOOOYVNT-AWEZNQCLSA-N
MW398.55 g/mol
LogP1.30
Rot. Bonds4

About 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea

1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea (PubChem CID 8729712) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
PubChem CID8729712
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC Name1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NNC(=S)NC(C)C)C2)cc1
InChIInChI=1S/C17H26N4O3S2/c1-12(2)18-17(25)20-19-16(22)14-5-4-10-21(11-14)26(23,24)15-8-6-13(3)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,19,22)(H2,18,20,25)/t14-/m0/s1
InChIKeySNCZIABOOOYVNT-AWEZNQCLSA-N
XLogP1.30
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.30
H-Bond Donors ≤ 53
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

(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473922
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
N-[(2R)-3-methyl-1-[2-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 27679269
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17126894
methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
CID 3752598
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
(3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125071806

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea (CID 8729712) is 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NNC(=S)NC(C)C)C2)cc1.
What is the InChIKey of 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea?
The InChIKey is SNCZIABOOOYVNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-12(2)18-17(25)20-19-16(22)14-5-4-10-21(11-14)26(23,24)15-8-6-13(3)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,19,22)(H2,18,20,25)/t14-/m0/s1.
What are the key properties of 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea?
1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea has a molecular weight of 398.55 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 8729712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).