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

C8H12ClN3S — CID 115455734

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCC2(CCl)CC2)s1
InChIInChI=1S/C8H12ClN3S/c1-6-11-12-7(13-6)10-5-8(4-9)2-3-8/h2-5H2,1H3,(H,10,12)
InChIKeyRBNFHPBUZCRBFN-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.28
Rot. Bonds4

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

N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 115455734) has the molecular formula C8H12ClN3S and a molecular weight of 217.72 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID115455734
Molecular FormulaC8H12ClN3S
Molecular Weight217.72 g/mol
Exact Mass217.04
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCC2(CCl)CC2)s1
InChIInChI=1S/C8H12ClN3S/c1-6-11-12-7(13-6)10-5-8(4-9)2-3-8/h2-5H2,1H3,(H,10,12)
InChIKeyRBNFHPBUZCRBFN-UHFFFAOYSA-N
XLogP2.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.28
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)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 115455734) is N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(NCC2(CCl)CC2)s1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is RBNFHPBUZCRBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3S/c1-6-11-12-7(13-6)10-5-8(4-9)2-3-8/h2-5H2,1H3,(H,10,12).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 217.72 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 115455734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).