N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine

C13H23N3S — CID 107647699

IUPACN-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC2CCCC(C)(C)CC2)s1
InChIInChI=1S/C13H23N3S/c1-4-11-15-16-12(17-11)14-10-6-5-8-13(2,3)9-7-10/h10H,4-9H2,1-3H3,(H,14,16)
InChIKeyYHVIFLQXMPSCTF-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.87
Rot. Bonds3

About N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine

N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 107647699) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID107647699
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCc1nnc(NC2CCCC(C)(C)CC2)s1
InChIInChI=1S/C13H23N3S/c1-4-11-15-16-12(17-11)14-10-6-5-8-13(2,3)9-7-10/h10H,4-9H2,1-3H3,(H,14,16)
InChIKeyYHVIFLQXMPSCTF-UHFFFAOYSA-N
XLogP3.87
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine (CID 107647699) is N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine is CCc1nnc(NC2CCCC(C)(C)CC2)s1.
What is the InChIKey of N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is YHVIFLQXMPSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-11-15-16-12(17-11)14-10-6-5-8-13(2,3)9-7-10/h10H,4-9H2,1-3H3,(H,14,16).
What are the key properties of N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine?
N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 253.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcycloheptyl)-5-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107647699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).