N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine

C12H20ClN3S — CID 106125743

IUPACN-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCC2CCC(Cl)CC2)n1
InChIInChI=1S/C12H20ClN3S/c1-2-3-11-15-12(17-16-11)14-8-9-4-6-10(13)7-5-9/h9-10H,2-8H2,1H3,(H,14,15,16)
InChIKeyQLWRIAJZLPMOMJ-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.70
Rot. Bonds5

About N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine

N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 106125743) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID106125743
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCC2CCC(Cl)CC2)n1
InChIInChI=1S/C12H20ClN3S/c1-2-3-11-15-12(17-16-11)14-8-9-4-6-10(13)7-5-9/h9-10H,2-8H2,1H3,(H,14,15,16)
InChIKeyQLWRIAJZLPMOMJ-UHFFFAOYSA-N
XLogP3.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-propyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 106128094
N-[(4-chlorocyclohexyl)methyl]-4-ethyl-1,3-thiazol-2-amine
CID 106125836
3-ethyl-N-[(3-methylcyclobutyl)methyl]-1,2,4-thiadiazol-5-amine
CID 164660260
N-[(4-ethylcyclohexyl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65267977
N-[3-(4-aminocyclohexyl)oxypropyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65276170
4-N-(3-propyl-1,2,4-thiadiazol-5-yl)cyclohexane-1,4-diamine
CID 65271851
N-[2-(3-methylcyclohexyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65273710
4-ethyl-1-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 65270815
N-(3-methylcyclopentyl)-3-propyl-1,2,4-thiadiazol-5-amine
CID 114547755
N'-cyclopentyl-N'-methyl-N-(3-propyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 65273754
N-[2-(oxolan-2-yl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65276420
2-methoxy-3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 106108351

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine (CID 106125743) is N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(NCC2CCC(Cl)CC2)n1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is QLWRIAJZLPMOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-2-3-11-15-12(17-16-11)14-8-9-4-6-10(13)7-5-9/h9-10H,2-8H2,1H3,(H,14,15,16).
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 273.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106125743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).