N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine

C11H21N3S3 — CID 115383711

IUPACN-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCSc1nnc(SCCCCNC(C)(C)C)s1
InChIInChI=1S/C11H21N3S3/c1-11(2,3)12-7-5-6-8-16-10-14-13-9(15-4)17-10/h12H,5-8H2,1-4H3
InChIKeyMOZJUIQQOKCOBJ-UHFFFAOYSA-N
MW291.51 g/mol
LogP3.52
Rot. Bonds7

About N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine

N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (PubChem CID 115383711) has the molecular formula C11H21N3S3 and a molecular weight of 291.51 g/mol. Its IUPAC name is N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
PubChem CID115383711
Molecular FormulaC11H21N3S3
Molecular Weight291.51 g/mol
Exact Mass291.09
IUPAC NameN-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCSc1nnc(SCCCCNC(C)(C)C)s1
InChIInChI=1S/C11H21N3S3/c1-11(2,3)12-7-5-6-8-16-10-14-13-9(15-4)17-10/h12H,5-8H2,1-4H3
InChIKeyMOZJUIQQOKCOBJ-UHFFFAOYSA-N
XLogP3.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine with MolForge

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Related Compounds

N-tert-butyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)butan-1-amine
CID 62577258
2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 115382657
2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
CID 115383408
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383292
N-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentan-2-amine
CID 115384098
3-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383736
N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
CID 62577599
ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate
CID 115383476
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-3-amine
CID 106808519
2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide
CID 115383063
N-tert-butyl-4-(4-methylphenyl)sulfanylbutan-1-amine
CID 62585200
1-(furan-2-yl)-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine
CID 115383688

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The IUPAC name of N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (CID 115383711) is N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The canonical SMILES for N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is CSc1nnc(SCCCCNC(C)(C)C)s1.
What is the InChIKey of N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The InChIKey is MOZJUIQQOKCOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S3/c1-11(2,3)12-7-5-6-8-16-10-14-13-9(15-4)17-10/h12H,5-8H2,1-4H3.
What are the key properties of N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine has a molecular weight of 291.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 115383711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).