N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide

C18H29N3O2S2 — CID 23175722

IUPACN-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)C(C)C
InChIInChI=1S/C18H29N3O2S2/c1-14(2)25(22,23)21-12-9-15-7-4-5-10-18(15,17(24)19-3)16-8-6-11-20-13-16/h6,8,11,13-15,21H,4-5,7,9-10,12H2,1-3H3,(H,19,24)
InChIKeyDTMCNJICTDOOPE-UHFFFAOYSA-N
MW383.58 g/mol
LogP2.77
Rot. Bonds7

About N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide

N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide (PubChem CID 23175722) has the molecular formula C18H29N3O2S2 and a molecular weight of 383.58 g/mol. Its IUPAC name is N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
PubChem CID23175722
Molecular FormulaC18H29N3O2S2
Molecular Weight383.58 g/mol
Exact Mass383.17
IUPAC NameN-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide
SMILESCNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)C(C)C
InChIInChI=1S/C18H29N3O2S2/c1-14(2)25(22,23)21-12-9-15-7-4-5-10-18(15,17(24)19-3)16-8-6-11-20-13-16/h6,8,11,13-15,21H,4-5,7,9-10,12H2,1-3H3,(H,19,24)
InChIKeyDTMCNJICTDOOPE-UHFFFAOYSA-N
XLogP2.77
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 52.77
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 N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The IUPAC name of N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide (CID 23175722) is N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide.
What is the SMILES notation for N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The canonical SMILES for N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide is CNC(=S)C1(c2cccnc2)CCCCC1CCNS(=O)(=O)C(C)C.
What is the InChIKey of N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
The InChIKey is DTMCNJICTDOOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S2/c1-14(2)25(22,23)21-12-9-15-7-4-5-10-18(15,17(24)19-3)16-8-6-11-20-13-16/h6,8,11,13-15,21H,4-5,7,9-10,12H2,1-3H3,(H,19,24).
What are the key properties of N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide?
N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide has a molecular weight of 383.58 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(propan-2-ylsulfonylamino)ethyl]-1-pyridin-3-ylcyclohexane-1-carbothioamide is sourced from PubChem (CID 23175722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).