N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide

C12H12N4O3S2 — CID 46192850

IUPACN-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C12H12N4O3S2/c1-2-3-10(17)14-11(20)15-12-13-8-6-7(16(18)19)4-5-9(8)21-12/h4-6H,2-3H2,1H3,(H2,13,14,15,17,20)
InChIKeyYNKALNSCORLHLJ-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.82
Rot. Bonds4

About N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide

N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide (PubChem CID 46192850) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
PubChem CID46192850
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC NameN-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C12H12N4O3S2/c1-2-3-10(17)14-11(20)15-12-13-8-6-7(16(18)19)4-5-9(8)21-12/h4-6H,2-3H2,1H3,(H2,13,14,15,17,20)
InChIKeyYNKALNSCORLHLJ-UHFFFAOYSA-N
XLogP2.82
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192852
ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
CID 139222058
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583
2-naphthalen-1-yl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850510
methyl 4-[(5-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3147213
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide?
The IUPAC name of N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide (CID 46192850) is N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide?
The canonical SMILES for N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide?
The InChIKey is YNKALNSCORLHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-2-3-10(17)14-11(20)15-12-13-8-6-7(16(18)19)4-5-9(8)21-12/h4-6H,2-3H2,1H3,(H2,13,14,15,17,20).
What are the key properties of N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide?
N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide has a molecular weight of 324.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitro-1,3-benzothiazol-2-yl)carbamothioyl]butanamide is sourced from PubChem (CID 46192850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).