1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea

C18H26N5O2S2+ — CID 9216683

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C18H25N5O2S2/c26-17(19-3-4-22-5-9-24-10-6-22)20-14-1-2-15-16(13-14)27-18(21-15)23-7-11-25-12-8-23/h1-2,13H,3-12H2,(H2,19,20,26)/p+1
InChIKeyRSZUFXBEYQNSTQ-UHFFFAOYSA-O
MW408.57 g/mol
LogP0.33
Rot. Bonds5

About 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea

1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea (PubChem CID 9216683) has the molecular formula C18H26N5O2S2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea
PubChem CID9216683
Molecular FormulaC18H26N5O2S2+
Molecular Weight408.57 g/mol
Exact Mass408.15
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C18H25N5O2S2/c26-17(19-3-4-22-5-9-24-10-6-22)20-14-1-2-15-16(13-14)27-18(21-15)23-7-11-25-12-8-23/h1-2,13H,3-12H2,(H2,19,20,26)/p+1
InChIKeyRSZUFXBEYQNSTQ-UHFFFAOYSA-O
XLogP0.33
TPSA63.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate
CID 9216814
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838
N-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589452
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide
CID 74551313

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea (CID 9216683) is 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea is S=C(NCC[NH+]1CCOCC1)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea?
The InChIKey is RSZUFXBEYQNSTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N5O2S2/c26-17(19-3-4-22-5-9-24-10-6-22)20-14-1-2-15-16(13-14)27-18(21-15)23-7-11-25-12-8-23/h1-2,13H,3-12H2,(H2,19,20,26)/p+1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea has a molecular weight of 408.57 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea is sourced from PubChem (CID 9216683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).