N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine

C12H21N3S2 — CID 62577401

IUPACN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine
SMILESCc1nnc(SCCCNC2CCCCC2)s1
InChIInChI=1S/C12H21N3S2/c1-10-14-15-12(17-10)16-9-5-8-13-11-6-3-2-4-7-11/h11,13H,2-9H2,1H3
InChIKeyVPQMOOXZUMXLDZ-UHFFFAOYSA-N
MW271.45 g/mol
LogP3.25
Rot. Bonds6

About N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine

N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine (PubChem CID 62577401) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine.

Molecular Properties

Compound NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine
PubChem CID62577401
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC NameN-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine
SMILESCc1nnc(SCCCNC2CCCCC2)s1
InChIInChI=1S/C12H21N3S2/c1-10-14-15-12(17-10)16-9-5-8-13-11-6-3-2-4-7-11/h11,13H,2-9H2,1H3
InChIKeyVPQMOOXZUMXLDZ-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 53.25
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 N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine?
The IUPAC name of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine (CID 62577401) is N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine.
What is the SMILES notation for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine?
The canonical SMILES for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine is Cc1nnc(SCCCNC2CCCCC2)s1.
What is the InChIKey of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine?
The InChIKey is VPQMOOXZUMXLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-10-14-15-12(17-10)16-9-5-8-13-11-6-3-2-4-7-11/h11,13H,2-9H2,1H3.
What are the key properties of N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine?
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine has a molecular weight of 271.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]cyclohexanamine is sourced from PubChem (CID 62577401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).