N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine

C9H17N3S2 — CID 62577599

IUPACN-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCCNCCCCSc1nnc(C)s1
InChIInChI=1S/C9H17N3S2/c1-3-10-6-4-5-7-13-9-12-11-8(2)14-9/h10H,3-7H2,1-2H3
InChIKeyTXLPVMUBWCPGIL-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.33
Rot. Bonds7

About N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine

N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (PubChem CID 62577599) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
PubChem CID62577599
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC NameN-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
SMILESCCNCCCCSc1nnc(C)s1
InChIInChI=1S/C9H17N3S2/c1-3-10-6-4-5-7-13-9-12-11-8(2)14-9/h10H,3-7H2,1-2H3
InChIKeyTXLPVMUBWCPGIL-UHFFFAOYSA-N
XLogP2.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]hexan-1-amine
CID 62577413
N-(2-methoxyethyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 62577597
N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 61386393
6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine
CID 64648507
2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol
CID 64808290
N',N'-dimethyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethane-1,2-diamine
CID 62577417
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pentan-1-amine
CID 62578684
N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
CID 115383711
2-ethyl-4-methyl-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-1,3-thiazole-5-carboxamide
CID 74236937
N-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
CID 64650630
2-ethyl-2-(methylamino)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanoic acid
CID 106807413
5-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]hexan-2-amine
CID 62577409

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The IUPAC name of N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine (CID 62577599) is N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The canonical SMILES for N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is CCNCCCCSc1nnc(C)s1.
What is the InChIKey of N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
The InChIKey is TXLPVMUBWCPGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-3-10-6-4-5-7-13-9-12-11-8(2)14-9/h10H,3-7H2,1-2H3.
What are the key properties of N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine?
N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine has a molecular weight of 231.39 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 62577599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).