1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea

C12H24N4O3S2 — CID 17126894

IUPAC1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea
SMILESCCS(=O)(=O)N1CCCC(C(=O)NNC(=S)NC(C)C)C1
InChIInChI=1S/C12H24N4O3S2/c1-4-21(18,19)16-7-5-6-10(8-16)11(17)14-15-12(20)13-9(2)3/h9-10H,4-8H2,1-3H3,(H,14,17)(H2,13,15,20)
InChIKeyMHPWGIQTQUZNSW-UHFFFAOYSA-N
MW336.48 g/mol
LogP-0.05
Rot. Bonds4

About 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea

1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea (PubChem CID 17126894) has the molecular formula C12H24N4O3S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea
PubChem CID17126894
Molecular FormulaC12H24N4O3S2
Molecular Weight336.48 g/mol
Exact Mass336.13
IUPAC Name1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea
SMILESCCS(=O)(=O)N1CCCC(C(=O)NNC(=S)NC(C)C)C1
InChIInChI=1S/C12H24N4O3S2/c1-4-21(18,19)16-7-5-6-10(8-16)11(17)14-15-12(20)13-9(2)3/h9-10H,4-8H2,1-3H3,(H,14,17)(H2,13,15,20)
InChIKeyMHPWGIQTQUZNSW-UHFFFAOYSA-N
XLogP-0.05
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 5-0.05
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

1-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 8729712
N-cyclopropyl-1-ethylsulfonylpiperidine-3-carboxamide
CID 3497697
(3S)-N-cyclooctyl-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447237
(3R)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide
CID 95875422
(3S)-1-ethylsulfonyl-N-[(2R)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-3-carboxamide
CID 95875421
(3S)-N-[(1S)-1-(4-ethylphenyl)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 94782531
(3S)-1-ethylsulfonyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]piperidine-3-carboxamide
CID 30401682
1-ethylsulfonyl-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 3238187
N-(1-cyclopropylcyclopropyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 126810680
(3R)-1-(dimethylsulfamoyl)-N-[(2S)-pentan-2-yl]piperidine-3-carboxamide
CID 28958223
1-ethylsulfonyl-N-[1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 50946502
(3R)-1-ethylsulfonyl-N-[(1R)-1-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 95118826

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea (CID 17126894) is 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea is CCS(=O)(=O)N1CCCC(C(=O)NNC(=S)NC(C)C)C1.
What is the InChIKey of 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea?
The InChIKey is MHPWGIQTQUZNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3S2/c1-4-21(18,19)16-7-5-6-10(8-16)11(17)14-15-12(20)13-9(2)3/h9-10H,4-8H2,1-3H3,(H,14,17)(H2,13,15,20).
What are the key properties of 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea?
1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea has a molecular weight of 336.48 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 17126894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).