trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

C16H25N3O2S2 — CID 10383582

IUPACtrans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(C)(=O)=O
InChIInChI=1S/C16H25N3O2S2/c1-17-15(22)16(14-7-5-10-18-12-14)9-4-3-6-13(16)8-11-19-23(2,20)21/h5,7,10,12-13,19H,3-4,6,8-9,11H2,1-2H3,(H,17,22)/t13-,16+/m1/s1
InChIKeyNCZOSJNXRWZKOO-CJNGLKHVSA-N
MW355.53 g/mol
LogP2.00
Rot. Bonds6

About trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide

trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 10383582) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID10383582
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Nametrans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(C)(=O)=O
InChIInChI=1S/C16H25N3O2S2/c1-17-15(22)16(14-7-5-10-18-12-14)9-4-3-6-13(16)8-11-19-23(2,20)21/h5,7,10,12-13,19H,3-4,6,8-9,11H2,1-2H3,(H,17,22)/t13-,16+/m1/s1
InChIKeyNCZOSJNXRWZKOO-CJNGLKHVSA-N
XLogP2.00
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 10383582) is trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)[C@@]1(c2cccnc2)CCCC[C@@H]1CCNS(C)(=O)=O.
What is the InChIKey of trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is NCZOSJNXRWZKOO-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-17-15(22)16(14-7-5-10-18-12-14)9-4-3-6-13(16)8-11-19-23(2,20)21/h5,7,10,12-13,19H,3-4,6,8-9,11H2,1-2H3,(H,17,22)/t13-,16+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide?
trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 355.53 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[2-(methanesulfonamido)ethyl]-N-methyl-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 10383582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).