N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine

C13H17N3OS — CID 13272840

IUPACN-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CCCOc2ccc(C)cc2)s1
InChIInChI=1S/C13H17N3OS/c1-10-5-7-11(8-6-10)17-9-3-4-12-15-16-13(14-2)18-12/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyFDDYFSFBAORWIT-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.90
Rot. Bonds6

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

N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine (PubChem CID 13272840) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine
PubChem CID13272840
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(CCCOc2ccc(C)cc2)s1
InChIInChI=1S/C13H17N3OS/c1-10-5-7-11(8-6-10)17-9-3-4-12-15-16-13(14-2)18-12/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyFDDYFSFBAORWIT-UHFFFAOYSA-N
XLogP2.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine
CID 139565225
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 6461834
N-[5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-6-oxo-1H-pyrazine-3-carboxamide
CID 50959350
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
3-methyl-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319770
2-(2,5-dimethylphenoxy)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 139565233
5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607851
2-phenoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320789
2-(4-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17319688
N-[5-[2-(4-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71946087
4-amino-N-[5-[3-(3,4-dimethylphenoxy)propyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 39182909
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine (CID 13272840) is N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine is CNc1nnc(CCCOc2ccc(C)cc2)s1.
What is the InChIKey of N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FDDYFSFBAORWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10-5-7-11(8-6-10)17-9-3-4-12-15-16-13(14-2)18-12/h5-8H,3-4,9H2,1-2H3,(H,14,16).
What are the key properties of N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine?
N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 263.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-(4-methylphenoxy)propyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 13272840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).