trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C23H31N5O2S2 — CID 10322636

IUPACtrans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESC/N=C(/NCC[C@H]1CCCC[C@@]1(C(=S)NC)c1cccnc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N5O2S2/c1-24-21(31)23(19-10-8-15-26-17-19)14-7-6-9-18(23)13-16-27-22(25-2)28-32(29,30)20-11-4-3-5-12-20/h3-5,8,10-12,15,17-18H,6-7,9,13-14,16H2,1-2H3,(H,24,31)(H2,25,27,28)/t18-,23+/m1/s1
InChIKeyNCDJDTIMAUKYBZ-JPYJTQIMSA-N
MW473.67 g/mol
LogP3.00
Rot. Bonds7

About trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10322636) has the molecular formula C23H31N5O2S2 and a molecular weight of 473.67 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10322636
Molecular FormulaC23H31N5O2S2
Molecular Weight473.67 g/mol
Exact Mass473.19
IUPAC Nametrans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESC/N=C(/NCC[C@H]1CCCC[C@@]1(C(=S)NC)c1cccnc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N5O2S2/c1-24-21(31)23(19-10-8-15-26-17-19)14-7-6-9-18(23)13-16-27-22(25-2)28-32(29,30)20-11-4-3-5-12-20/h3-5,8,10-12,15,17-18H,6-7,9,13-14,16H2,1-2H3,(H,24,31)(H2,25,27,28)/t18-,23+/m1/s1
InChIKeyNCDJDTIMAUKYBZ-JPYJTQIMSA-N
XLogP3.00
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.67
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2R)-2-[2-(benzenesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 9823280
trans-(1S,2R)-N-methyl-1-pyridin-3-yl-2-[2-(thiophen-2-ylsulfonylamino)ethyl]cyclohexane-1-carbothioamide
CID 10047940
4-tert-Butyl-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 617324
4-tert-butyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 688004
4-pentyl-N-[2-(pyridin-4-yl)ethyl]benzenesulfonamide
CID 3598383
4-tert-butyl-N-pyridin-2-ylbenzenesulfonamide
CID 726556
4-cyclohexyl-N-[(pyridin-4-yl)methyl]benzene-1-sulfonamide
CID 6459432
6-(benzylamino)-N,N-diethyl-3-pyridinesulfonamide
CID 829837
trans-(1S,2R)-N-methyl-2-[(E)-3-phenylprop-2-enyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 9998034
trans-(1S,2R)-2-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10026938
trans-(1S,2R)-2-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10049508
trans-(1S,2R)-2-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 10252435

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10322636) is trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is C/N=C(/NCC[C@H]1CCCC[C@@]1(C(=S)NC)c1cccnc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is NCDJDTIMAUKYBZ-JPYJTQIMSA-N. The full InChI is InChI=1S/C23H31N5O2S2/c1-24-21(31)23(19-10-8-15-26-17-19)14-7-6-9-18(23)13-16-27-22(25-2)28-32(29,30)20-11-4-3-5-12-20/h3-5,8,10-12,15,17-18H,6-7,9,13-14,16H2,1-2H3,(H,24,31)(H2,25,27,28)/t18-,23+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 473.67 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[2-[[N-(benzenesulfonyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10322636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).