1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H23N6O2S2+ — CID 8562705

IUPAC1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESO=C(CNc1nc2ccccc2s1)NNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C16H22N6O2S2/c23-14(11-18-16-19-12-3-1-2-4-13(12)26-16)20-21-15(25)17-5-6-22-7-9-24-10-8-22/h1-4H,5-11H2,(H,18,19)(H,20,23)(H2,17,21,25)/p+1
InChIKeyMHACICOXFHYKJF-UHFFFAOYSA-O
MW395.53 g/mol
LogP-0.88
Rot. Bonds6

About 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8562705) has the molecular formula C16H23N6O2S2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8562705
Molecular FormulaC16H23N6O2S2+
Molecular Weight395.53 g/mol
Exact Mass395.13
IUPAC Name1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESO=C(CNc1nc2ccccc2s1)NNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C16H22N6O2S2/c23-14(11-18-16-19-12-3-1-2-4-13(12)26-16)20-21-15(25)17-5-6-22-7-9-24-10-8-22/h1-4H,5-11H2,(H,18,19)(H,20,23)(H2,17,21,25)/p+1
InChIKeyMHACICOXFHYKJF-UHFFFAOYSA-O
XLogP-0.88
TPSA91.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(3-ethylphenyl)thiourea
CID 8562806
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3-methoxy-4-methylbenzohydrazide
CID 18280901
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
CID 7349244
2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
methyl 4-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]butanoate
CID 8564720
2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide
CID 9030710
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-3,5-dichloro-4-methoxybenzohydrazide
CID 16580030
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-5-phenyl-1H-pyrazole-4-carbohydrazide
CID 24684526
2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135771298
(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 8679137

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8562705) is 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is O=C(CNc1nc2ccccc2s1)NNC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is MHACICOXFHYKJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N6O2S2/c23-14(11-18-16-19-12-3-1-2-4-13(12)26-16)20-21-15(25)17-5-6-22-7-9-24-10-8-22/h1-4H,5-11H2,(H,18,19)(H,20,23)(H2,17,21,25)/p+1.
What are the key properties of 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 395.53 g/mol, XLogP of -0.88, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8562705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).