4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C19H17FN4O2S2 — CID 3542044

IUPAC4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O2S2/c20-13-3-1-12(2-4-13)17(25)22-18(27)23-19-21-15-6-5-14(11-16(15)28-19)24-7-9-26-10-8-24/h1-6,11H,7-10H2,(H2,21,22,23,25,27)
InChIKeyXJWXESGKEAUNNH-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.40
Rot. Bonds3

About 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 3542044) has the molecular formula C19H17FN4O2S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID3542044
Molecular FormulaC19H17FN4O2S2
Molecular Weight416.50 g/mol
Exact Mass416.08
IUPAC Name4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O2S2/c20-13-3-1-12(2-4-13)17(25)22-18(27)23-19-21-15-6-5-14(11-16(15)28-19)24-7-9-26-10-8-24/h1-6,11H,7-10H2,(H2,21,22,23,25,27)
InChIKeyXJWXESGKEAUNNH-UHFFFAOYSA-N
XLogP3.40
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4275001
4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4000752
2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4685074
2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5213183
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17104527
5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3941772
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 40613052
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylbenzamide
CID 40606717
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
2-chloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 17244599
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 3542044) is 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is XJWXESGKEAUNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S2/c20-13-3-1-12(2-4-13)17(25)22-18(27)23-19-21-15-6-5-14(11-16(15)28-19)24-7-9-26-10-8-24/h1-6,11H,7-10H2,(H2,21,22,23,25,27).
What are the key properties of 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 416.50 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3542044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).