1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea

C16H25N5O2S2 — CID 40700636

IUPAC1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cn1
InChIInChI=1S/C16H25N5O2S2/c1-4-7-17-16(24)20-19-15-6-5-14(9-18-15)25(22,23)21-10-12(2)8-13(3)11-21/h4-6,9,12-13H,1,7-8,10-11H2,2-3H3,(H,18,19)(H2,17,20,24)/t12-,13-/m0/s1
InChIKeyIPPNWMWGWKQYAE-STQMWFEESA-N
MW383.54 g/mol
LogP1.73
Rot. Bonds6

About 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea

1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea (PubChem CID 40700636) has the molecular formula C16H25N5O2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea
PubChem CID40700636
Molecular FormulaC16H25N5O2S2
Molecular Weight383.54 g/mol
Exact Mass383.14
IUPAC Name1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cn1
InChIInChI=1S/C16H25N5O2S2/c1-4-7-17-16(24)20-19-15-6-5-14(9-18-15)25(22,23)21-10-12(2)8-13(3)11-21/h4-6,9,12-13H,1,7-8,10-11H2,2-3H3,(H,18,19)(H2,17,20,24)/t12-,13-/m0/s1
InChIKeyIPPNWMWGWKQYAE-STQMWFEESA-N
XLogP1.73
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea with MolForge

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Related Compounds

1-butyl-3-[[5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]thiourea
CID 51518167
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27521970
N-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 62146923
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 29057113
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-prop-2-enylbenzamide
CID 51157554
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-propylpyrimidin-2-amine
CID 62143329
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzamide
CID 46406612
3-methyl-1-[[6-(methylamino)-3-pyridinyl]sulfonyl]piperidin-4-ol
CID 114681627
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea (CID 40700636) is 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cn1.
What is the InChIKey of 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea?
The InChIKey is IPPNWMWGWKQYAE-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N5O2S2/c1-4-7-17-16(24)20-19-15-6-5-14(9-18-15)25(22,23)21-10-12(2)8-13(3)11-21/h4-6,9,12-13H,1,7-8,10-11H2,2-3H3,(H,18,19)(H2,17,20,24)/t12-,13-/m0/s1.
What are the key properties of 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea?
1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea has a molecular weight of 383.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-pyridinyl]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 40700636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).