N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine

C9H14ClN3S — CID 65028395

IUPACN-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine
SMILESClCC1(Nc2nncs2)CCCCC1
InChIInChI=1S/C9H14ClN3S/c10-6-9(4-2-1-3-5-9)12-8-13-11-7-14-8/h7H,1-6H2,(H,12,13)
InChIKeySNZROMZBOITFBU-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.89
Rot. Bonds3

About N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine

N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine (PubChem CID 65028395) has the molecular formula C9H14ClN3S and a molecular weight of 231.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine
PubChem CID65028395
Molecular FormulaC9H14ClN3S
Molecular Weight231.75 g/mol
Exact Mass231.06
IUPAC NameN-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine
SMILESClCC1(Nc2nncs2)CCCCC1
InChIInChI=1S/C9H14ClN3S/c10-6-9(4-2-1-3-5-9)12-8-13-11-7-14-8/h7H,1-6H2,(H,12,13)
InChIKeySNZROMZBOITFBU-UHFFFAOYSA-N
XLogP2.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.89
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)cyclohexyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine (CID 65028395) is N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine is ClCC1(Nc2nncs2)CCCCC1.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is SNZROMZBOITFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3S/c10-6-9(4-2-1-3-5-9)12-8-13-11-7-14-8/h7H,1-6H2,(H,12,13).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine?
N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 231.75 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 65028395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).