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

C12H21N3S2 — CID 62576401

IUPAC3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine
SMILESCc1nnc(SCCNC2CCCC(C)C2)s1
InChIInChI=1S/C12H21N3S2/c1-9-4-3-5-11(8-9)13-6-7-16-12-15-14-10(2)17-12/h9,11,13H,3-8H2,1-2H3
InChIKeyPUIJDJBLNFNKQD-UHFFFAOYSA-N
MW271.45 g/mol
LogP3.11
Rot. Bonds5

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

3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine (PubChem CID 62576401) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine
PubChem CID62576401
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine
SMILESCc1nnc(SCCNC2CCCC(C)C2)s1
InChIInChI=1S/C12H21N3S2/c1-9-4-3-5-11(8-9)13-6-7-16-12-15-14-10(2)17-12/h9,11,13H,3-8H2,1-2H3
InChIKeyPUIJDJBLNFNKQD-UHFFFAOYSA-N
XLogP3.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The IUPAC name of 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine (CID 62576401) is 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The canonical SMILES for 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine is Cc1nnc(SCCNC2CCCC(C)C2)s1.
What is the InChIKey of 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine?
The InChIKey is PUIJDJBLNFNKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-9-4-3-5-11(8-9)13-6-7-16-12-15-14-10(2)17-12/h9,11,13H,3-8H2,1-2H3.
What are the key properties of 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine?
3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine has a molecular weight of 271.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]cyclohexan-1-amine is sourced from PubChem (CID 62576401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).