[(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea

C15H22N4O2S — CID 95593964

IUPAC[(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea
SMILESCCSc1ccc(C(=O)N2CCCC[C@H]2CNC(N)=O)cn1
InChIInChI=1S/C15H22N4O2S/c1-2-22-13-7-6-11(9-17-13)14(20)19-8-4-3-5-12(19)10-18-15(16)21/h6-7,9,12H,2-5,8,10H2,1H3,(H3,16,18,21)/t12-/m0/s1
InChIKeyVGQBWNOGEMSADY-LBPRGKRZSA-N
MW322.43 g/mol
LogP1.86
Rot. Bonds5

About [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea

[(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea (PubChem CID 95593964) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea.

Molecular Properties

Compound Name[(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea
PubChem CID95593964
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name[(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea
SMILESCCSc1ccc(C(=O)N2CCCC[C@H]2CNC(N)=O)cn1
InChIInChI=1S/C15H22N4O2S/c1-2-22-13-7-6-11(9-17-13)14(20)19-8-4-3-5-12(19)10-18-15(16)21/h6-7,9,12H,2-5,8,10H2,1H3,(H3,16,18,21)/t12-/m0/s1
InChIKeyVGQBWNOGEMSADY-LBPRGKRZSA-N
XLogP1.86
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-tert-butyl-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidine-2-carboxamide
CID 95620265
N-tert-butyl-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidine-2-carboxamide
CID 56786574
[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea
CID 56826500
(2-ethylazepan-1-yl)-(6-hydrazinyl-3-pyridinyl)methanone
CID 104691838
[(2R)-1-(3-methoxybenzoyl)piperidin-2-yl]methylurea
CID 95306637
3-amino-N-[[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-2-yl]methyl]propanamide
CID 120578315
3-amino-N-[[1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120578314
[6-(ethylamino)-3-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 55042855
[6-(cyclopropylamino)-3-pyridinyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 97314114
[6-(methylamino)-3-pyridinyl]-(2-propylpiperidin-1-yl)methanone
CID 83061594
[(2R)-1-[3-(trifluoromethyl)benzoyl]piperidin-2-yl]methylurea
CID 95294540
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea?
The IUPAC name of [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea (CID 95593964) is [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea.
What is the SMILES notation for [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea?
The canonical SMILES for [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea is CCSc1ccc(C(=O)N2CCCC[C@H]2CNC(N)=O)cn1.
What is the InChIKey of [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea?
The InChIKey is VGQBWNOGEMSADY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-2-22-13-7-6-11(9-17-13)14(20)19-8-4-3-5-12(19)10-18-15(16)21/h6-7,9,12H,2-5,8,10H2,1H3,(H3,16,18,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea?
[(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea has a molecular weight of 322.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-ethylsulfanylpyridine-3-carbonyl)piperidin-2-yl]methylurea is sourced from PubChem (CID 95593964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).