1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C17H24N4O3S2 — CID 3541690

IUPAC1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1
InChIInChI=1S/C17H24N4O3S2/c22-26(23,21-10-12-24-13-11-21)16-8-6-14(7-9-16)18-17(25)20-19-15-4-2-1-3-5-15/h6-9H,1-5,10-13H2,(H2,18,20,25)
InChIKeyMBWMMYMGDAUIAU-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.31
Rot. Bonds4

About 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 3541690) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID3541690
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1
InChIInChI=1S/C17H24N4O3S2/c22-26(23,21-10-12-24-13-11-21)16-8-6-14(7-9-16)18-17(25)20-19-15-4-2-1-3-5-15/h6-9H,1-5,10-13H2,(H2,18,20,25)
InChIKeyMBWMMYMGDAUIAU-UHFFFAOYSA-N
XLogP2.31
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 6904123
1-(Tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(Dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3584965
1,1-Bis[3-(dimethylamino)propyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 5156184
1-[(E)-5-methylhexan-2-ylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea
CID 9651191
N-[4-(aminosulfonyl)phenyl]-2-(2-morpholin-4-ylethyl)hydrazinecarbothioamide
CID 44389881
1-(2-Morpholin-4-ylethyl)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]thiourea
CID 44401689
4-{4-[1,4-Oxazinan-4-ylamino(thioxo)methylamino]phenylsulfonamido}-1-benzenesulfonamide
CID 44401769
4-{4-[1,4-Oxazinan-4-ylamino(thioxo)methylamino]phenylsulfonamidomethyl}-1-benzenesulfonamide
CID 44401952
N-(4-(4-Morpholinylsulfonyl)phenyl)hydrazinecarbothioamide
CID 2384543
N-(4-piperidin-1-ylsulfonylphenyl)morpholine-4-carbothioamide
CID 2803141
N-[4-(4-morpholinylsulfonyl)phenyl]-N'-phenylthiourea
CID 1011325

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 3541690) is 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1.
What is the InChIKey of 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is MBWMMYMGDAUIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c22-26(23,21-10-12-24-13-11-21)16-8-6-14(7-9-16)18-17(25)20-19-15-4-2-1-3-5-15/h6-9H,1-5,10-13H2,(H2,18,20,25).
What are the key properties of 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 396.54 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 3541690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).