1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea

C19H30N4O3S2 — CID 9425553

IUPAC1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=S)NC(C)(C)C)cc2)C1
InChIInChI=1S/C19H30N4O3S2/c1-13-10-14(2)12-23(11-13)28(25,26)16-8-6-15(7-9-16)17(24)21-22-18(27)20-19(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,21,24)(H2,20,22,27)/t13-,14-/m0/s1
InChIKeyVFMJYDZPJMLMMM-KBPBESRZSA-N
MW426.61 g/mol
LogP2.26
Rot. Bonds3

About 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea

1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea (PubChem CID 9425553) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea
PubChem CID9425553
Molecular FormulaC19H30N4O3S2
Molecular Weight426.61 g/mol
Exact Mass426.18
IUPAC Name1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=S)NC(C)(C)C)cc2)C1
InChIInChI=1S/C19H30N4O3S2/c1-13-10-14(2)12-23(11-13)28(25,26)16-8-6-15(7-9-16)17(24)21-22-18(27)20-19(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,21,24)(H2,20,22,27)/t13-,14-/m0/s1
InChIKeyVFMJYDZPJMLMMM-KBPBESRZSA-N
XLogP2.26
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.26
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

N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
N'-[(4-chlorobenzoyl)amino]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 153352350
N'-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]thiophene-2-carbohydrazide
CID 9479284
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[3-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 9084052
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119571745
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-[3-(aminomethyl)pentan-3-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119571744

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea (CID 9425553) is 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=S)NC(C)(C)C)cc2)C1.
What is the InChIKey of 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea?
The InChIKey is VFMJYDZPJMLMMM-KBPBESRZSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c1-13-10-14(2)12-23(11-13)28(25,26)16-8-6-15(7-9-16)17(24)21-22-18(27)20-19(3,4)5/h6-9,13-14H,10-12H2,1-5H3,(H,21,24)(H2,20,22,27)/t13-,14-/m0/s1.
What are the key properties of 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea?
1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea has a molecular weight of 426.61 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]thiourea is sourced from PubChem (CID 9425553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).