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

C18H17FN4O2S2 — CID 8942217

IUPAC1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2S2/c19-12-7-5-11(6-8-12)10-20-18(26)23-22-16(24)9-15-17(25)21-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,21,25)(H,22,24)(H2,20,23,26)/t15-/m0/s1
InChIKeyCLSMDDJJFMKEAB-HNNXBMFYSA-N
MW404.49 g/mol
LogP2.32
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea (PubChem CID 8942217) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
PubChem CID8942217
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
SMILESO=C(C[C@@H]1Sc2ccccc2NC1=O)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN4O2S2/c19-12-7-5-11(6-8-12)10-20-18(26)23-22-16(24)9-15-17(25)21-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,21,25)(H,22,24)(H2,20,23,26)/t15-/m0/s1
InChIKeyCLSMDDJJFMKEAB-HNNXBMFYSA-N
XLogP2.32
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.32
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'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55869301
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9304215
(2R)-2-(4-fluorophenoxy)-N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 9368056
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211933
2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 134915498
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607047
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
CID 11946392
N-[(3-chlorophenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1481831
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621974

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea (CID 8942217) is 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea is O=C(C[C@@H]1Sc2ccccc2NC1=O)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea?
The InChIKey is CLSMDDJJFMKEAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c19-12-7-5-11(6-8-12)10-20-18(26)23-22-16(24)9-15-17(25)21-13-3-1-2-4-14(13)27-15/h1-8,15H,9-10H2,(H,21,25)(H,22,24)(H2,20,23,26)/t15-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea has a molecular weight of 404.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea is sourced from PubChem (CID 8942217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).