2-(cyclohexylcarbamothioylamino)-4-nitrophenolate

C13H16N3O3S- — CID 8684631

IUPAC2-(cyclohexylcarbamothioylamino)-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C13H17N3O3S/c17-12-7-6-10(16(18)19)8-11(12)15-13(20)14-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,14,15,20)/p-1
InChIKeyCFIZIGFCRCXWOM-UHFFFAOYSA-M
MW294.36 g/mol
LogP2.29
Rot. Bonds3

About 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate

2-(cyclohexylcarbamothioylamino)-4-nitrophenolate (PubChem CID 8684631) has the molecular formula C13H16N3O3S- and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate.

Molecular Properties

Compound Name2-(cyclohexylcarbamothioylamino)-4-nitrophenolate
PubChem CID8684631
Molecular FormulaC13H16N3O3S-
Molecular Weight294.36 g/mol
Exact Mass294.09
IUPAC Name2-(cyclohexylcarbamothioylamino)-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C13H17N3O3S/c17-12-7-6-10(16(18)19)8-11(12)15-13(20)14-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,14,15,20)/p-1
InChIKeyCFIZIGFCRCXWOM-UHFFFAOYSA-M
XLogP2.29
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
CID 8684649
1-[(1S,2R)-2-methylcyclohexyl]-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620245
1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095178
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-(2-hydroxy-4-nitrophenyl)cyclooctanecarboxamide
CID 107745413
N-(2-hydroxy-5-nitrophenyl)cyclopentanecarboxamide
CID 103602349
N-cyclopentyl-2-hydrazinyl-5-nitrobenzamide
CID 62238321
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate?
The IUPAC name of 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate (CID 8684631) is 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate.
What is the SMILES notation for 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate?
The canonical SMILES for 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(NC(=S)NC2CCCCC2)c1.
What is the InChIKey of 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate?
The InChIKey is CFIZIGFCRCXWOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N3O3S/c17-12-7-6-10(16(18)19)8-11(12)15-13(20)14-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,14,15,20)/p-1.
What are the key properties of 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate?
2-(cyclohexylcarbamothioylamino)-4-nitrophenolate has a molecular weight of 294.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamothioylamino)-4-nitrophenolate is sourced from PubChem (CID 8684631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).