1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea

C19H30N4O3S2 — CID 11937810

IUPAC1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H30N4O3S2/c1-3-4-6-12-20-19(27)22-21-18(24)16-10-8-11-17(14-16)28(25,26)23-13-7-5-9-15(23)2/h8,10-11,14-15H,3-7,9,12-13H2,1-2H3,(H,21,24)(H2,20,22,27)/t15-/m0/s1
InChIKeyFWUPEAXGHCDYJD-HNNXBMFYSA-N
MW426.61 g/mol
LogP2.55
Rot. Bonds7

About 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea

1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea (PubChem CID 11937810) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea
PubChem CID11937810
Molecular FormulaC19H30N4O3S2
Molecular Weight426.61 g/mol
Exact Mass426.18
IUPAC Name1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H30N4O3S2/c1-3-4-6-12-20-19(27)22-21-18(24)16-10-8-11-17(14-16)28(25,26)23-13-7-5-9-15(23)2/h8,10-11,14-15H,3-7,9,12-13H2,1-2H3,(H,21,24)(H2,20,22,27)/t15-/m0/s1
InChIKeyFWUPEAXGHCDYJD-HNNXBMFYSA-N
XLogP2.55
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminohexan-2-yl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119667944
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442263
N-(2-amino-2-methylpropyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119629639
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 11932722
N-(4-hydroxycyclohexyl)-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 78767659
N-[2-(4-chlorophenyl)ethyl]-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9217485
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
CID 9227506
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-[1-(ethylcarbamoyl)cyclohexyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55968305
3-[(2S)-2-methylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085937

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea (CID 11937810) is 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1.
What is the InChIKey of 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea?
The InChIKey is FWUPEAXGHCDYJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c1-3-4-6-12-20-19(27)22-21-18(24)16-10-8-11-17(14-16)28(25,26)23-13-7-5-9-15(23)2/h8,10-11,14-15H,3-7,9,12-13H2,1-2H3,(H,21,24)(H2,20,22,27)/t15-/m0/s1.
What are the key properties of 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea?
1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea has a molecular weight of 426.61 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-pentylthiourea is sourced from PubChem (CID 11937810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).