N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide

C14H13N5OS — CID 163704257

IUPACN,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide
SMILESNN=C(NN)c1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H13N5OS/c15-18-13(19-16)9-5-7-10(8-6-9)20-14-17-11-3-1-2-4-12(11)21-14/h1-8H,15-16H2,(H,18,19)
InChIKeyKDQUAAYDVUZMQX-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.17
Rot. Bonds3

About N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide

N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide (PubChem CID 163704257) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide
PubChem CID163704257
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC NameN,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide
SMILESNN=C(NN)c1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C14H13N5OS/c15-18-13(19-16)9-5-7-10(8-6-9)20-14-17-11-3-1-2-4-12(11)21-14/h1-8H,15-16H2,(H,18,19)
InChIKeyKDQUAAYDVUZMQX-UHFFFAOYSA-N
XLogP2.17
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
1-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylmethanamine
CID 69154883
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
4-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylbutan-2-amine
CID 154645733
[4-(1,3-benzothiazol-2-yloxy)-2-chlorophenyl]methanamine
CID 102724687
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole
CID 70897480
3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl-cyclopropylamino]propanamide
CID 69156572
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide?
The IUPAC name of N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide (CID 163704257) is N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide is NN=C(NN)c1ccc(Oc2nc3ccccc3s2)cc1.
What is the InChIKey of N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide?
The InChIKey is KDQUAAYDVUZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c15-18-13(19-16)9-5-7-10(8-6-9)20-14-17-11-3-1-2-4-12(11)21-14/h1-8H,15-16H2,(H,18,19).
What are the key properties of N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide?
N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide has a molecular weight of 299.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-(1,3-benzothiazol-2-yloxy)benzenecarboximidamide is sourced from PubChem (CID 163704257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).