1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea

C21H35FN4O3S2 — CID 46183636

IUPAC1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
SMILESO=S(=O)(CCCCCCNC(=S)Nc1ccncc1)N(CCF)OCC1CCCCC1
InChIInChI=1S/C21H35FN4O3S2/c22-12-16-26(29-18-19-8-4-3-5-9-19)31(27,28)17-7-2-1-6-13-24-21(30)25-20-10-14-23-15-11-20/h10-11,14-15,19H,1-9,12-13,16-18H2,(H2,23,24,25,30)
InChIKeyXFQCAGFTKZDBBO-UHFFFAOYSA-N
MW474.67 g/mol
LogP4.04
Rot. Bonds14

About 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea

1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea (PubChem CID 46183636) has the molecular formula C21H35FN4O3S2 and a molecular weight of 474.67 g/mol. Its IUPAC name is 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
PubChem CID46183636
Molecular FormulaC21H35FN4O3S2
Molecular Weight474.67 g/mol
Exact Mass474.21
IUPAC Name1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
SMILESO=S(=O)(CCCCCCNC(=S)Nc1ccncc1)N(CCF)OCC1CCCCC1
InChIInChI=1S/C21H35FN4O3S2/c22-12-16-26(29-18-19-8-4-3-5-9-19)31(27,28)17-7-2-1-6-13-24-21(30)25-20-10-14-23-15-11-20/h10-11,14-15,19H,1-9,12-13,16-18H2,(H2,23,24,25,30)
InChIKeyXFQCAGFTKZDBBO-UHFFFAOYSA-N
XLogP4.04
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-Cyano-2-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-4-ylguanidine
CID 44136054
1-[6-[Cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
CID 44814424
1-Cyano-2-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 72735060
N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-fluoroethyl)hexane-1-sulfonamide
CID 44556084
1-[6-[Cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylurea
CID 46183637
1-[6-[Cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46183638
1-[7-[Cyclohexyloxy-(4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylthiourea
CID 49846501
1-[7-[Cyclohexylsulfonyl(2-fluoroethyl)amino]heptyl]-3-pyridin-4-ylthiourea
CID 49846564
1-[8-[Cyclohexylsulfonyl(2-fluoroethyl)amino]octan-2-yl]-3-pyridin-4-ylthiourea
CID 49846565
1-[6-[Cyclohexylsulfonyl(2-fluoroethyl)amino]hexyl]-3-pyridin-4-ylthiourea
CID 49846566
1-[8-[(4-Fluorophenyl)methoxy-methylsulfonylamino]octyl]-3-pyridin-4-ylthiourea
CID 49846926
2-[6-[Cyclohexylmethoxy(trifluoromethylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89003783

Frequently Asked Questions

What is the IUPAC name of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea (CID 46183636) is 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea is O=S(=O)(CCCCCCNC(=S)Nc1ccncc1)N(CCF)OCC1CCCCC1.
What is the InChIKey of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea?
The InChIKey is XFQCAGFTKZDBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O3S2/c22-12-16-26(29-18-19-8-4-3-5-9-19)31(27,28)17-7-2-1-6-13-24-21(30)25-20-10-14-23-15-11-20/h10-11,14-15,19H,1-9,12-13,16-18H2,(H2,23,24,25,30).
What are the key properties of 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea?
1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea has a molecular weight of 474.67 g/mol, XLogP of 4.04, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 46183636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).