1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine

C10H12N4S — CID 87678031

IUPAC1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine
SMILES[H]/N=C/C(N)(NC)c1nc2ccccc2s1
InChIInChI=1S/C10H12N4S/c1-13-10(12,6-11)9-14-7-4-2-3-5-8(7)15-9/h2-6,11,13H,12H2,1H3/b11-6+
InChIKeyVQQKCFGSEKCDIA-IZZDOVSWSA-N
MW220.30 g/mol
LogP1.28
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine

1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine (PubChem CID 87678031) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine
PubChem CID87678031
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine
SMILES[H]/N=C/C(N)(NC)c1nc2ccccc2s1
InChIInChI=1S/C10H12N4S/c1-13-10(12,6-11)9-14-7-4-2-3-5-8(7)15-9/h2-6,11,13H,12H2,1H3/b11-6+
InChIKeyVQQKCFGSEKCDIA-IZZDOVSWSA-N
XLogP1.28
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
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2-bromo-1,3-benzothiazole;hydrazine
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iridium;bis(2-phenyl-1,3-benzothiazole)
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CID 10881727
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
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(E)-1-(1,3-benzothiazol-2-yl)-1-iodo-N,N-dimethyl-3-phenylprop-2-en-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine (CID 87678031) is 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine is [H]/N=C/C(N)(NC)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine?
The InChIKey is VQQKCFGSEKCDIA-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H12N4S/c1-13-10(12,6-11)9-14-7-4-2-3-5-8(7)15-9/h2-6,11,13H,12H2,1H3/b11-6+.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine?
1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine has a molecular weight of 220.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-imino-1-N'-methylethane-1,1-diamine is sourced from PubChem (CID 87678031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).