benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate

C16H15N5S2 — CID 168613145

IUPACbenzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc2nc(N)sc2c1)SCc1ccccc1
InChIInChI=1S/C16H15N5S2/c17-15-20-13-7-6-12(8-14(13)23-15)9-19-21-16(18)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,20)(H2,18,21)
InChIKeyMYNJWQYYQRCATI-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.46
Rot. Bonds4

About benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate

benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate (PubChem CID 168613145) has the molecular formula C16H15N5S2 and a molecular weight of 341.47 g/mol. Its IUPAC name is benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate
PubChem CID168613145
Molecular FormulaC16H15N5S2
Molecular Weight341.47 g/mol
Exact Mass341.08
IUPAC Namebenzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc2nc(N)sc2c1)SCc1ccccc1
InChIInChI=1S/C16H15N5S2/c17-15-20-13-7-6-12(8-14(13)23-15)9-19-21-16(18)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,20)(H2,18,21)
InChIKeyMYNJWQYYQRCATI-UHFFFAOYSA-N
XLogP3.46
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate (CID 168613145) is benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc2nc(N)sc2c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate?
The InChIKey is MYNJWQYYQRCATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S2/c17-15-20-13-7-6-12(8-14(13)23-15)9-19-21-16(18)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,20)(H2,18,21).
What are the key properties of benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate has a molecular weight of 341.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).