1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea

C14H18N4O2S2 — CID 87523128

IUPAC1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCC(NC(=O)Nc1nc2ccc(S)cc2s1)N1CCOCC1
InChIInChI=1S/C14H18N4O2S2/c1-9(18-4-6-20-7-5-18)15-13(19)17-14-16-11-3-2-10(21)8-12(11)22-14/h2-3,8-9,21H,4-7H2,1H3,(H2,15,16,17,19)
InChIKeyNKUJZWLJSQVZLC-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.38
Rot. Bonds3

About 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea

1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea (PubChem CID 87523128) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea
PubChem CID87523128
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCC(NC(=O)Nc1nc2ccc(S)cc2s1)N1CCOCC1
InChIInChI=1S/C14H18N4O2S2/c1-9(18-4-6-20-7-5-18)15-13(19)17-14-16-11-3-2-10(21)8-12(11)22-14/h2-3,8-9,21H,4-7H2,1H3,(H2,15,16,17,19)
InChIKeyNKUJZWLJSQVZLC-UHFFFAOYSA-N
XLogP2.38
TPSA66.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 51080589
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylbenzamide
CID 40606717
1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea
CID 156676809
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95157998
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
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)-3-propan-2-yloxybenzamide
CID 40604029
2-ethyl-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 4057276
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477
2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900

Frequently Asked Questions

What is the IUPAC name of 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea (CID 87523128) is 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea is CC(NC(=O)Nc1nc2ccc(S)cc2s1)N1CCOCC1.
What is the InChIKey of 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is NKUJZWLJSQVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-9(18-4-6-20-7-5-18)15-13(19)17-14-16-11-3-2-10(21)8-12(11)22-14/h2-3,8-9,21H,4-7H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea?
1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 338.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-morpholin-4-ylethyl)-3-(6-sulfanyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 87523128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).