1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea

C19H26N4O2S2 — CID 11946392

IUPAC1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
SMILESC[C@H]1[C@@H](NC(=S)NNC(=O)C[C@H]2Sc3ccccc3NC2=O)CCC[C@@H]1C
InChIInChI=1S/C19H26N4O2S2/c1-11-6-5-8-13(12(11)2)21-19(26)23-22-17(24)10-16-18(25)20-14-7-3-4-9-15(14)27-16/h3-4,7,9,11-13,16H,5-6,8,10H2,1-2H3,(H,20,25)(H,22,24)(H2,21,23,26)/t11-,12+,13-,16+/m0/s1
InChIKeyAVTNITQCXWGWEO-RSUWNVLCSA-N
MW406.58 g/mol
LogP2.81
Rot. Bonds3

About 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea

1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea (PubChem CID 11946392) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
PubChem CID11946392
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
SMILESC[C@H]1[C@@H](NC(=S)NNC(=O)C[C@H]2Sc3ccccc3NC2=O)CCC[C@@H]1C
InChIInChI=1S/C19H26N4O2S2/c1-11-6-5-8-13(12(11)2)21-19(26)23-22-17(24)10-16-18(25)20-14-7-3-4-9-15(14)27-16/h3-4,7,9,11-13,16H,5-6,8,10H2,1-2H3,(H,20,25)(H,22,24)(H2,21,23,26)/t11-,12+,13-,16+/m0/s1
InChIKeyAVTNITQCXWGWEO-RSUWNVLCSA-N
XLogP2.81
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea with MolForge

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Related Compounds

N-[(1R,2R)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7329319
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7329320
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
CID 8942217
N-(1-methylpiperidin-4-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 30837864
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608091
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4779894

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea?
The IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea (CID 11946392) is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea is C[C@H]1[C@@H](NC(=S)NNC(=O)C[C@H]2Sc3ccccc3NC2=O)CCC[C@@H]1C.
What is the InChIKey of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea?
The InChIKey is AVTNITQCXWGWEO-RSUWNVLCSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-11-6-5-8-13(12(11)2)21-19(26)23-22-17(24)10-16-18(25)20-14-7-3-4-9-15(14)27-16/h3-4,7,9,11-13,16H,5-6,8,10H2,1-2H3,(H,20,25)(H,22,24)(H2,21,23,26)/t11-,12+,13-,16+/m0/s1.
What are the key properties of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea?
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea has a molecular weight of 406.58 g/mol, XLogP of 2.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea is sourced from PubChem (CID 11946392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).