1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea

C19H17N5O2S — CID 156676809

IUPAC1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea
SMILES[C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(N4CCOCC4)c3)sc2c1
InChIInChI=1S/C19H17N5O2S/c1-20-13-5-6-16-17(12-13)27-19(22-16)23-18(25)21-14-3-2-4-15(11-14)24-7-9-26-10-8-24/h2-6,11-12H,7-10H2,(H2,21,22,23,25)
InChIKeyZQZHTBBMLHLOLD-UHFFFAOYSA-N
MW379.45 g/mol
LogP4.33
Rot. Bonds3

About 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea

1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea (PubChem CID 156676809) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea
PubChem CID156676809
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea
SMILES[C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(N4CCOCC4)c3)sc2c1
InChIInChI=1S/C19H17N5O2S/c1-20-13-5-6-16-17(12-13)27-19(22-16)23-18(25)21-14-3-2-4-15(11-14)24-7-9-26-10-8-24/h2-6,11-12H,7-10H2,(H2,21,22,23,25)
InChIKeyZQZHTBBMLHLOLD-UHFFFAOYSA-N
XLogP4.33
TPSA70.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 153362558
1-(4-tert-butylphenyl)-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
CID 156676808
2-(2-aminoethoxy)ethyl 3-[(6-isocyano-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
CID 156676831
1-[3-[2-(2-aminoethoxy)ethoxy]phenyl]-3-(6-isocyano-1,3-benzothiazol-2-yl)urea
CID 156676812
2-chloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 17244599
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 40613052
2,4-dichloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide
CID 40613036
2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5213183
2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4685074
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-propan-2-yloxybenzamide
CID 40604029
2,2-dimethyl-N-(3-morpholin-4-ylphenyl)propanamide
CID 47342308
1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea
CID 87523128

Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea (CID 156676809) is 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea is [C-]#[N+]c1ccc2nc(NC(=O)Nc3cccc(N4CCOCC4)c3)sc2c1.
What is the InChIKey of 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea?
The InChIKey is ZQZHTBBMLHLOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-20-13-5-6-16-17(12-13)27-19(22-16)23-18(25)21-14-3-2-4-15(11-14)24-7-9-26-10-8-24/h2-6,11-12H,7-10H2,(H2,21,22,23,25).
What are the key properties of 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea?
1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea has a molecular weight of 379.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 156676809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).