N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide

C10H10N4O2S — CID 121215620

IUPACN,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide
SMILESCN(C)/C=N/c1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C10H10N4O2S/c1-13(2)6-11-10-12-8-5-7(14(15)16)3-4-9(8)17-10/h3-6H,1-2H3/b11-6+
InChIKeyFBWZCJVWKDHDSV-IZZDOVSWSA-N
MW250.28 g/mol
LogP2.43
Rot. Bonds3

About N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide

N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide (PubChem CID 121215620) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide
PubChem CID121215620
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC NameN,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide
SMILESCN(C)/C=N/c1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C10H10N4O2S/c1-13(2)6-11-10-12-8-5-7(14(15)16)3-4-9(8)17-10/h3-6H,1-2H3/b11-6+
InChIKeyFBWZCJVWKDHDSV-IZZDOVSWSA-N
XLogP2.43
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]methanimidamide
CID 13443927
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
(2E)-2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimine
CID 58936771
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
N,N-dimethyl-N'-[4-(4-nitrophenoxy)-2-pyridinyl]methanimidamide
CID 166539493
ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
CID 139222058
2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135635044

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide?
The IUPAC name of N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide (CID 121215620) is N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide is CN(C)/C=N/c1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide?
The InChIKey is FBWZCJVWKDHDSV-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-13(2)6-11-10-12-8-5-7(14(15)16)3-4-9(8)17-10/h3-6H,1-2H3/b11-6+.
What are the key properties of N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide?
N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide has a molecular weight of 250.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide is sourced from PubChem (CID 121215620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).