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

C10H10ClN3S — CID 107233099

IUPACN-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
SMILESClCc1ccc(CNc2nncs2)cc1
InChIInChI=1S/C10H10ClN3S/c11-5-8-1-3-9(4-2-8)6-12-10-14-13-7-15-10/h1-4,7H,5-6H2,(H,12,14)
InChIKeyIQGPCBRAKXNNPT-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.89
Rot. Bonds4

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

N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 107233099) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID107233099
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
SMILESClCc1ccc(CNc2nncs2)cc1
InChIInChI=1S/C10H10ClN3S/c11-5-8-1-3-9(4-2-8)6-12-10-14-13-7-15-10/h1-4,7H,5-6H2,(H,12,14)
InChIKeyIQGPCBRAKXNNPT-UHFFFAOYSA-N
XLogP2.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
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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Related Compounds

N-(pyrimidin-5-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 82669856
N-[(4-bromo-3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 115924514
N-[4-(2-chloroethyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 65029463
N-[(4-fluoro-3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 83296865
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648578
N-[(1-phenylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 103746202
N-(2,2-difluoroethyl)-1,3,4-thiadiazol-2-amine
CID 115407570
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733
N-[[4-(chloromethyl)phenyl]methyl]-4-methylpyridin-2-amine
CID 107233111
N-[(1-propylpyrrol-2-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648591
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 103933846
N-(1-benzothiophen-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 115924581

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine (CID 107233099) is N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine is ClCc1ccc(CNc2nncs2)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IQGPCBRAKXNNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c11-5-8-1-3-9(4-2-8)6-12-10-14-13-7-15-10/h1-4,7H,5-6H2,(H,12,14).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 239.73 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107233099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).