1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea

C17H19N7OS — CID 155566100

IUPAC1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
SMILESC/C(=N\NC(=O)Nc1nc2ccc(CN(C)C)cc2s1)c1cnccn1
InChIInChI=1S/C17H19N7OS/c1-11(14-9-18-6-7-19-14)22-23-16(25)21-17-20-13-5-4-12(10-24(2)3)8-15(13)26-17/h4-9H,10H2,1-3H3,(H2,20,21,23,25)/b22-11+
InChIKeyQHVZUXHEHUYATM-SSDVNMTOSA-N
MW369.45 g/mol
LogP2.69
Rot. Bonds5

About 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea

1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea (PubChem CID 155566100) has the molecular formula C17H19N7OS and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea.

Molecular Properties

Compound Name1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
PubChem CID155566100
Molecular FormulaC17H19N7OS
Molecular Weight369.45 g/mol
Exact Mass369.14
IUPAC Name1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
SMILESC/C(=N\NC(=O)Nc1nc2ccc(CN(C)C)cc2s1)c1cnccn1
InChIInChI=1S/C17H19N7OS/c1-11(14-9-18-6-7-19-14)22-23-16(25)21-17-20-13-5-4-12(10-24(2)3)8-15(13)26-17/h4-9H,10H2,1-3H3,(H2,20,21,23,25)/b22-11+
InChIKeyQHVZUXHEHUYATM-SSDVNMTOSA-N
XLogP2.69
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea
CID 155562709
1-[(E)-[4-[(4-chlorophenyl)methoxy]-2-hydroxyphenyl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
CID 137100838
N-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-8-hydroxy-2-oxochromene-3-carboxamide
CID 175160658
N-(6-propyl-1,3-benzothiazol-2-yl)acetamide;tungsten
CID 59896475
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(pyrazine-2-carbonylamino)-1,3-oxazole-4-carboxamide
CID 71788475
2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422814
1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 71525292
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 87095364
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 78826947
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]pyrazine-2-carboxamide
CID 47027909

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea?
The IUPAC name of 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea (CID 155566100) is 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea.
What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea?
The canonical SMILES for 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea is C/C(=N\NC(=O)Nc1nc2ccc(CN(C)C)cc2s1)c1cnccn1.
What is the InChIKey of 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea?
The InChIKey is QHVZUXHEHUYATM-SSDVNMTOSA-N. The full InChI is InChI=1S/C17H19N7OS/c1-11(14-9-18-6-7-19-14)22-23-16(25)21-17-20-13-5-4-12(10-24(2)3)8-15(13)26-17/h4-9H,10H2,1-3H3,(H2,20,21,23,25)/b22-11+.
What are the key properties of 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea?
1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea has a molecular weight of 369.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]-3-[(E)-1-pyrazin-2-ylethylideneamino]urea is sourced from PubChem (CID 155566100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).