tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate

C16H23N3O2S2 — CID 103821709

IUPACtert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate
SMILESCSc1nc2ccc(NCCCNC(=O)OC(C)(C)C)cc2s1
InChIInChI=1S/C16H23N3O2S2/c1-16(2,3)21-14(20)18-9-5-8-17-11-6-7-12-13(10-11)23-15(19-12)22-4/h6-7,10,17H,5,8-9H2,1-4H3,(H,18,20)
InChIKeyHZPVCUFWGIFGBD-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate

tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate (PubChem CID 103821709) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate
PubChem CID103821709
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Nametert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate
SMILESCSc1nc2ccc(NCCCNC(=O)OC(C)(C)C)cc2s1
InChIInChI=1S/C16H23N3O2S2/c1-16(2,3)21-14(20)18-9-5-8-17-11-6-7-12-13(10-11)23-15(19-12)22-4/h6-7,10,17H,5,8-9H2,1-4H3,(H,18,20)
InChIKeyHZPVCUFWGIFGBD-UHFFFAOYSA-N
XLogP4.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
3-amino-2,2,3-trimethyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)butanamide
CID 65264454
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
1-(2-methoxyethyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 45497112
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55233662
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682750
1-(4-methoxyphenyl)-3-(2-methylsulfanyl-1,3-benzothiazol-6-yl)urea
CID 2381206
2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate (CID 103821709) is tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate is CSc1nc2ccc(NCCCNC(=O)OC(C)(C)C)cc2s1.
What is the InChIKey of tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate?
The InChIKey is HZPVCUFWGIFGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c1-16(2,3)21-14(20)18-9-5-8-17-11-6-7-12-13(10-11)23-15(19-12)22-4/h6-7,10,17H,5,8-9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate has a molecular weight of 353.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate is sourced from PubChem (CID 103821709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).