(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide

C10H11N3OS — CID 6067375

IUPAC(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
SMILESCCCn1/c(=N\N=O)sc2ccccc21
InChIInChI=1S/C10H11N3OS/c1-2-7-13-8-5-3-4-6-9(8)15-10(13)11-12-14/h3-6H,2,7H2,1H3/b11-10+
InChIKeyJAFGQACPKHTHJJ-ZHACJKMWSA-N
MW221.28 g/mol
LogP2.69
Rot. Bonds3

About (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide

(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide (PubChem CID 6067375) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide.

Molecular Properties

Compound Name(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
PubChem CID6067375
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide
SMILESCCCn1/c(=N\N=O)sc2ccccc21
InChIInChI=1S/C10H11N3OS/c1-2-7-13-8-5-3-4-6-9(8)15-10(13)11-12-14/h3-6H,2,7H2,1H3/b11-10+
InChIKeyJAFGQACPKHTHJJ-ZHACJKMWSA-N
XLogP2.69
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-butyl-N-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)amino]-1,3-benzothiazol-2-imine
CID 59950323
(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 10330959
2-phenoxy-N-(3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983436
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
4-oxo-N-(3-propyl-1,3-benzothiazol-2-ylidene)chromene-3-carboxamide
CID 7540518
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
CID 72600489
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119
N-(3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 41006437
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 2104856
3-undecyl-1,3-benzothiazol-2-one
CID 18823318

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide?
The IUPAC name of (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide (CID 6067375) is (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide.
What is the SMILES notation for (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide?
The canonical SMILES for (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide is CCCn1/c(=N\N=O)sc2ccccc21.
What is the InChIKey of (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide?
The InChIKey is JAFGQACPKHTHJJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-2-7-13-8-5-3-4-6-9(8)15-10(13)11-12-14/h3-6H,2,7H2,1H3/b11-10+.
What are the key properties of (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide?
(NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide has a molecular weight of 221.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-propyl-1,3-benzothiazol-2-ylidene)nitrous amide is sourced from PubChem (CID 6067375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).