N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine

C22H31N3S — CID 16727852

IUPACN,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine
SMILESC1C2CC3CC1CC(C2)C3Nc1nnc(C2C3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C22H31N3S/c1-11-3-15-5-12(1)6-16(4-11)19(15)21-24-25-22(26-21)23-20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,23,25)
InChIKeyOCANMDGYIDZKTL-UHFFFAOYSA-N
MW369.58 g/mol
LogP5.31
Rot. Bonds3

About N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine

N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine (PubChem CID 16727852) has the molecular formula C22H31N3S and a molecular weight of 369.58 g/mol. Its IUPAC name is N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine
PubChem CID16727852
Molecular FormulaC22H31N3S
Molecular Weight369.58 g/mol
Exact Mass369.22
IUPAC NameN,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine
SMILESC1C2CC3CC1CC(C2)C3Nc1nnc(C2C3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C22H31N3S/c1-11-3-15-5-12(1)6-16(4-11)19(15)21-24-25-22(26-21)23-20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,23,25)
InChIKeyOCANMDGYIDZKTL-UHFFFAOYSA-N
XLogP5.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine (CID 16727852) is N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine is C1C2CC3CC1CC(C2)C3Nc1nnc(C2C3CC4CC(C3)CC2C4)s1.
What is the InChIKey of N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OCANMDGYIDZKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3S/c1-11-3-15-5-12(1)6-16(4-11)19(15)21-24-25-22(26-21)23-20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2,(H,23,25).
What are the key properties of N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine?
N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 369.58 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis(2-adamantyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16727852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).