1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea

C13H12N6O3S — CID 98390401

IUPAC1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
SMILESNNC(=O)N/N=C1/CNC(=O)C(=O)[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C13H12N6O3S/c14-17-13(22)19-18-7-5-15-11(21)10(20)9(7)12-16-6-3-1-2-4-8(6)23-12/h1-4,9H,5,14H2,(H,15,21)(H2,17,19,22)/b18-7-/t9-/m1/s1
InChIKeyYWYLWUQLRABBMJ-FLGMGOKFSA-N
MW332.35 g/mol
LogP-0.39
Rot. Bonds2

About 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea

1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea (PubChem CID 98390401) has the molecular formula C13H12N6O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea.

Molecular Properties

Compound Name1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
PubChem CID98390401
Molecular FormulaC13H12N6O3S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC Name1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea
SMILESNNC(=O)N/N=C1/CNC(=O)C(=O)[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C13H12N6O3S/c14-17-13(22)19-18-7-5-15-11(21)10(20)9(7)12-16-6-3-1-2-4-8(6)23-12/h1-4,9H,5,14H2,(H,15,21)(H2,17,19,22)/b18-7-/t9-/m1/s1
InChIKeyYWYLWUQLRABBMJ-FLGMGOKFSA-N
XLogP-0.39
TPSA138.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
CID 98553815
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-2-cyanoacetamide
CID 98388884
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 155959977
2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 53497837
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
(5R)-5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 9234582
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea?
The IUPAC name of 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea (CID 98390401) is 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea.
What is the SMILES notation for 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea?
The canonical SMILES for 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea is NNC(=O)N/N=C1/CNC(=O)C(=O)[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea?
The InChIKey is YWYLWUQLRABBMJ-FLGMGOKFSA-N. The full InChI is InChI=1S/C13H12N6O3S/c14-17-13(22)19-18-7-5-15-11(21)10(20)9(7)12-16-6-3-1-2-4-8(6)23-12/h1-4,9H,5,14H2,(H,15,21)(H2,17,19,22)/b18-7-/t9-/m1/s1.
What are the key properties of 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea?
1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea has a molecular weight of 332.35 g/mol, XLogP of -0.39, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(E)-[(4R)-4-(1,3-benzothiazol-2-yl)-5,6-dioxopiperidin-3-ylidene]amino]urea is sourced from PubChem (CID 98390401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).