N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine

C13H18N4S — CID 65208717

IUPACN-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(N(Cc2ccccc2N)C(C)C)s1
InChIInChI=1S/C13H18N4S/c1-9(2)17(13-16-15-10(3)18-13)8-11-6-4-5-7-12(11)14/h4-7,9H,8,14H2,1-3H3
InChIKeyWACSVWSPCFGQJU-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.84
Rot. Bonds4

About N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine

N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 65208717) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID65208717
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(N(Cc2ccccc2N)C(C)C)s1
InChIInChI=1S/C13H18N4S/c1-9(2)17(13-16-15-10(3)18-13)8-11-6-4-5-7-12(11)14/h4-7,9H,8,14H2,1-3H3
InChIKeyWACSVWSPCFGQJU-UHFFFAOYSA-N
XLogP2.84
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 65208717) is N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine is Cc1nnc(N(Cc2ccccc2N)C(C)C)s1.
What is the InChIKey of N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is WACSVWSPCFGQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9(2)17(13-16-15-10(3)18-13)8-11-6-4-5-7-12(11)14/h4-7,9H,8,14H2,1-3H3.
What are the key properties of N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 262.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-5-methyl-N-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 65208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).