N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C12H20ClN3S — CID 115363627

IUPACN-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCC2(CCl)CCCC2)n1
InChIInChI=1S/C12H20ClN3S/c1-9(2)10-15-11(17-16-10)14-8-12(7-13)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyWVYANYDSSYRJPI-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.87
Rot. Bonds5

About N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 115363627) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID115363627
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC NameN-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCC2(CCl)CCCC2)n1
InChIInChI=1S/C12H20ClN3S/c1-9(2)10-15-11(17-16-10)14-8-12(7-13)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyWVYANYDSSYRJPI-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 115363627) is N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NCC2(CCl)CCCC2)n1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is WVYANYDSSYRJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3S/c1-9(2)10-15-11(17-16-10)14-8-12(7-13)5-3-4-6-12/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 273.83 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopentyl]methyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 115363627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).