1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea

C23H31N5O2S — CID 145139595

IUPAC1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea
SMILESC=C(NCCc1ccc(S(=C)(=O)NC(=O)NC2CCCCC2)cc1)c1cnc(C)cn1
InChIInChI=1S/C23H31N5O2S/c1-17-15-26-22(16-25-17)18(2)24-14-13-19-9-11-21(12-10-19)31(3,30)28-23(29)27-20-7-5-4-6-8-20/h9-12,15-16,20,24H,2-8,13-14H2,1H3,(H2,27,28,29,30)
InChIKeyOQKXIESXOAVUFS-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.21
Rot. Bonds8

About 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea

1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea (PubChem CID 145139595) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea
PubChem CID145139595
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea
SMILESC=C(NCCc1ccc(S(=C)(=O)NC(=O)NC2CCCCC2)cc1)c1cnc(C)cn1
InChIInChI=1S/C23H31N5O2S/c1-17-15-26-22(16-25-17)18(2)24-14-13-19-9-11-21(12-10-19)31(3,30)28-23(29)27-20-7-5-4-6-8-20/h9-12,15-16,20,24H,2-8,13-14H2,1H3,(H2,27,28,29,30)
InChIKeyOQKXIESXOAVUFS-UHFFFAOYSA-N
XLogP3.21
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10666666
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CID 59767886
1-cyclopentyl-3-[2-(4-ethylsulfonylphenyl)ethyl]urea
CID 110776114
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea
CID 91181295
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N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
CID 10346554
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-5-[(2-diethoxyphosphorylethylamino)methyl]pyrazine-2-carboxamide
CID 11578153
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440
3-[2-[4-(cycloheptylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
CID 21433308
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
[5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazin-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate
CID 11563754
3-[2-[4-(cyclopentylcarbamoylsulfamoyl)phenyl]ethyl]-1-methyl-1-quinolin-2-ylurea
CID 21433331

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea?
The IUPAC name of 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea (CID 145139595) is 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea is C=C(NCCc1ccc(S(=C)(=O)NC(=O)NC2CCCCC2)cc1)c1cnc(C)cn1.
What is the InChIKey of 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea?
The InChIKey is OQKXIESXOAVUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-17-15-26-22(16-25-17)18(2)24-14-13-19-9-11-21(12-10-19)31(3,30)28-23(29)27-20-7-5-4-6-8-20/h9-12,15-16,20,24H,2-8,13-14H2,1H3,(H2,27,28,29,30).
What are the key properties of 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea?
1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea has a molecular weight of 441.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[methylidene-[4-[2-[1-(5-methylpyrazin-2-yl)ethenylamino]ethyl]phenyl]-oxo-λ6-sulfanyl]urea is sourced from PubChem (CID 145139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).