N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine

C10H18ClN3S — CID 106117349

IUPACN-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCCCC(CCCl)CNc1nnc(C)s1
InChIInChI=1S/C10H18ClN3S/c1-3-4-9(5-6-11)7-12-10-14-13-8(2)15-10/h9H,3-7H2,1-2H3,(H,12,14)
InChIKeyZOCMHSHFCYEHOA-UHFFFAOYSA-N
MW247.79 g/mol
LogP3.30
Rot. Bonds7

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

N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 106117349) has the molecular formula C10H18ClN3S and a molecular weight of 247.79 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID106117349
Molecular FormulaC10H18ClN3S
Molecular Weight247.79 g/mol
Exact Mass247.09
IUPAC NameN-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCCCC(CCCl)CNc1nnc(C)s1
InChIInChI=1S/C10H18ClN3S/c1-3-4-9(5-6-11)7-12-10-14-13-8(2)15-10/h9H,3-7H2,1-2H3,(H,12,14)
InChIKeyZOCMHSHFCYEHOA-UHFFFAOYSA-N
XLogP3.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 53.30
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

N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 79098164
(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol
CID 130619298
N-[2-(2-chloroethyl)pentyl]-5,6-diethyl-1,2,4-triazin-3-amine
CID 114145656
1-cyclopropyl-N,N-dimethyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)ethane-1,2-diamine
CID 133454114
N-[2-(2-chloroethyl)pentyl]-2-methylpyrimidin-4-amine
CID 106117297
5-methyl-N-octan-4-yl-1,3,4-thiadiazol-2-amine
CID 103729148
N-[2-(2-chloroethyl)pentyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 114145871
2-(2-chloroethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine
CID 106117244
4-tert-butyl-N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
CID 106117745
5-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-2-amine
CID 106117269
N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 114145698
3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine
CID 106117270

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 106117349) is N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine is CCCC(CCCl)CNc1nnc(C)s1.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is ZOCMHSHFCYEHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3S/c1-3-4-9(5-6-11)7-12-10-14-13-8(2)15-10/h9H,3-7H2,1-2H3,(H,12,14).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 247.79 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106117349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).