N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane

C25H36F3N5OS — CID 144712700

IUPACN'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane
SMILESCC(C)(C)SNCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1.CC(F)(F)F
InChIInChI=1S/C23H33N5OS.C2H3F3/c1-23(2,3)30-26-15-16-8-7-11-18(14-16)28-21(24)20-19(12-13-25-22(20)29)27-17-9-5-4-6-10-17;1-2(3,4)5/h7-8,11-14,17,26H,4-6,9-10,15H2,1-3H3,(H2,24,28)(H2,25,27,29);1H3
InChIKeyGXRWUVCVAJKRFB-UHFFFAOYSA-N
MW511.66 g/mol
LogP6.26
Rot. Bonds7

About N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane

N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane (PubChem CID 144712700) has the molecular formula C25H36F3N5OS and a molecular weight of 511.66 g/mol. Its IUPAC name is N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane.

Molecular Properties

Compound NameN'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane
PubChem CID144712700
Molecular FormulaC25H36F3N5OS
Molecular Weight511.66 g/mol
Exact Mass511.26
IUPAC NameN'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane
SMILESCC(C)(C)SNCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1.CC(F)(F)F
InChIInChI=1S/C23H33N5OS.C2H3F3/c1-23(2,3)30-26-15-16-8-7-11-18(14-16)28-21(24)20-19(12-13-25-22(20)29)27-17-9-5-4-6-10-17;1-2(3,4)5/h7-8,11-14,17,26H,4-6,9-10,15H2,1-3H3,(H2,24,28)(H2,25,27,29);1H3
InChIKeyGXRWUVCVAJKRFB-UHFFFAOYSA-N
XLogP6.26
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane?
The IUPAC name of N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane (CID 144712700) is N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane.
What is the SMILES notation for N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane?
The canonical SMILES for N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane is CC(C)(C)SNCc1cccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)c1.CC(F)(F)F.
What is the InChIKey of N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane?
The InChIKey is GXRWUVCVAJKRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS.C2H3F3/c1-23(2,3)30-26-15-16-8-7-11-18(14-16)28-21(24)20-19(12-13-25-22(20)29)27-17-9-5-4-6-10-17;1-2(3,4)5/h7-8,11-14,17,26H,4-6,9-10,15H2,1-3H3,(H2,24,28)(H2,25,27,29);1H3.
What are the key properties of N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane?
N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane has a molecular weight of 511.66 g/mol, XLogP of 6.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(tert-butylsulfanylamino)methyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide;1,1,1-trifluoroethane is sourced from PubChem (CID 144712700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).