N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine

C9H16ClN3S — CID 106252780

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine
SMILESCCC(CC)(CCl)CNc1ncns1
InChIInChI=1S/C9H16ClN3S/c1-3-9(4-2,5-10)6-11-8-12-7-13-14-8/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyVVUZUFRHOYABDK-UHFFFAOYSA-N
MW233.77 g/mol
LogP3.00
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine

N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine (PubChem CID 106252780) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine
PubChem CID106252780
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine
SMILESCCC(CC)(CCl)CNc1ncns1
InChIInChI=1S/C9H16ClN3S/c1-3-9(4-2,5-10)6-11-8-12-7-13-14-8/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyVVUZUFRHOYABDK-UHFFFAOYSA-N
XLogP3.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-1,2,4-thiadiazol-5-amine;molecular hydrogen
CID 164869847
N-(1-chloro-2,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 131059466
N'-(1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 65272508
N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114164368
2-methyl-2-N-(1,2,4-thiadiazol-5-yl)butane-1,2-diamine
CID 65277894
N-[2-(chloromethyl)-2-ethylbutyl]-5-iodopyrimidin-4-amine
CID 106252724
N-octyl-1,2,4-thiadiazol-5-amine
CID 115568955
N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine
CID 106252726
N-[2-(chloromethyl)-2-ethylbutyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 114164376
N-[2-(chloromethyl)-2-ethylbutyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 106252993
N-[2-(chloromethyl)-2-ethylbutyl]-2-methylpyridin-4-amine
CID 106252961
N-methyl-1,2,4-thiadiazol-5-amine;hydrochloride
CID 118342763

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine (CID 106252780) is N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine is CCC(CC)(CCl)CNc1ncns1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is VVUZUFRHOYABDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S/c1-3-9(4-2,5-10)6-11-8-12-7-13-14-8/h7H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine?
N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 233.77 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106252780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).