N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide

C13H16N2OS2 — CID 14348930

IUPACN-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide
SMILESCC(C)CCSc1nc2ccc(NC=O)cc2s1
InChIInChI=1S/C13H16N2OS2/c1-9(2)5-6-17-13-15-11-4-3-10(14-8-16)7-12(11)18-13/h3-4,7-9H,5-6H2,1-2H3,(H,14,16)
InChIKeyRKUGGZMSADBUNU-UHFFFAOYSA-N
MW280.42 g/mol
LogP4.00
Rot. Bonds6

About N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide

N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide (PubChem CID 14348930) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide.

Molecular Properties

Compound NameN-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide
PubChem CID14348930
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC NameN-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide
SMILESCC(C)CCSc1nc2ccc(NC=O)cc2s1
InChIInChI=1S/C13H16N2OS2/c1-9(2)5-6-17-13-15-11-4-3-10(14-8-16)7-12(11)18-13/h3-4,7-9H,5-6H2,1-2H3,(H,14,16)
InChIKeyRKUGGZMSADBUNU-UHFFFAOYSA-N
XLogP4.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2034693
2-formamido-4-methylsulfanyl-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]butanamide
CID 3686055
1-methyl-3-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]thiourea
CID 3740552
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136
1-cyano-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
CID 3746072
4-cyano-N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 71843254
N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-2-formamido-4-methylsulfanylbutanamide
CID 3868979
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine
CID 63426863

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide?
The IUPAC name of N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide (CID 14348930) is N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide.
What is the SMILES notation for N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide?
The canonical SMILES for N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide is CC(C)CCSc1nc2ccc(NC=O)cc2s1.
What is the InChIKey of N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide?
The InChIKey is RKUGGZMSADBUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-9(2)5-6-17-13-15-11-4-3-10(14-8-16)7-12(11)18-13/h3-4,7-9H,5-6H2,1-2H3,(H,14,16).
What are the key properties of N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide?
N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide has a molecular weight of 280.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutylsulfanyl)-1,3-benzothiazol-6-yl]formamide is sourced from PubChem (CID 14348930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).