1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea

C21H33N5O4S2 — CID 59052887

IUPAC1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea
SMILESCN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H33N5O4S2/c1-25(2)20-10-6-5-9-19(20)23-21(31)22-17-7-3-4-8-18(17)24-32(29,30)16-13-11-15(12-14-16)26(27)28/h11-14,17-20,24H,3-10H2,1-2H3,(H2,22,23,31)/t17-,18-,19-,20-/m0/s1
InChIKeyZFPODHLUXHDKTG-MUGJNUQGSA-N
MW483.66 g/mol
LogP2.52
Rot. Bonds7

About 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea

1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea (PubChem CID 59052887) has the molecular formula C21H33N5O4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea
PubChem CID59052887
Molecular FormulaC21H33N5O4S2
Molecular Weight483.66 g/mol
Exact Mass483.20
IUPAC Name1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea
SMILESCN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H33N5O4S2/c1-25(2)20-10-6-5-9-19(20)23-21(31)22-17-7-3-4-8-18(17)24-32(29,30)16-13-11-15(12-14-16)26(27)28/h11-14,17-20,24H,3-10H2,1-2H3,(H2,22,23,31)/t17-,18-,19-,20-/m0/s1
InChIKeyZFPODHLUXHDKTG-MUGJNUQGSA-N
XLogP2.52
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144
benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
CID 177357731
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494158
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
N-[4-(cyclohexylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 54338538
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 15049733
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea?
The IUPAC name of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea (CID 59052887) is 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea?
The canonical SMILES for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea is CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea?
The InChIKey is ZFPODHLUXHDKTG-MUGJNUQGSA-N. The full InChI is InChI=1S/C21H33N5O4S2/c1-25(2)20-10-6-5-9-19(20)23-21(31)22-17-7-3-4-8-18(17)24-32(29,30)16-13-11-15(12-14-16)26(27)28/h11-14,17-20,24H,3-10H2,1-2H3,(H2,22,23,31)/t17-,18-,19-,20-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea?
1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea has a molecular weight of 483.66 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea is sourced from PubChem (CID 59052887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).