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

C22H24N4O2S2 — CID 4275001

IUPACN-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-14(2)15-3-5-16(6-4-15)20(27)24-21(29)25-22-23-18-8-7-17(13-19(18)30-22)26-9-11-28-12-10-26/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,27,29)
InChIKeyVXEOYJBQAPTMNG-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.38
Rot. Bonds4

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

N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 4275001) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID4275001
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC NameN-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-14(2)15-3-5-16(6-4-15)20(27)24-21(29)25-22-23-18-8-7-17(13-19(18)30-22)26-9-11-28-12-10-26/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,27,29)
InChIKeyVXEOYJBQAPTMNG-UHFFFAOYSA-N
XLogP4.38
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.38
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)-4-propan-2-ylbenzamide
CID 40606717
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
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
5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3941772
2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5213183
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 40613052
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-propan-2-yloxybenzamide
CID 40604029
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
2-chloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 17244599
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405947

Frequently Asked Questions

What is the IUPAC name of N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide (CID 4275001) is N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1.
What is the InChIKey of N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is VXEOYJBQAPTMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-14(2)15-3-5-16(6-4-15)20(27)24-21(29)25-22-23-18-8-7-17(13-19(18)30-22)26-9-11-28-12-10-26/h3-8,13-14H,9-12H2,1-2H3,(H2,23,24,25,27,29).
What are the key properties of N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide?
N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 440.59 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 4275001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).