N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine

C15H27N3S2 — CID 64648110

IUPACN-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NC)C(Sc2nnc(C)s2)C1
InChIInChI=1S/C15H27N3S2/c1-6-15(3,4)11-7-8-12(16-5)13(9-11)20-14-18-17-10(2)19-14/h11-13,16H,6-9H2,1-5H3
InChIKeyYGTHENPUBXOGOT-UHFFFAOYSA-N
MW313.54 g/mol
LogP4.13
Rot. Bonds5

About N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine

N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine (PubChem CID 64648110) has the molecular formula C15H27N3S2 and a molecular weight of 313.54 g/mol. Its IUPAC name is N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine
PubChem CID64648110
Molecular FormulaC15H27N3S2
Molecular Weight313.54 g/mol
Exact Mass313.16
IUPAC NameN-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(NC)C(Sc2nnc(C)s2)C1
InChIInChI=1S/C15H27N3S2/c1-6-15(3,4)11-7-8-12(16-5)13(9-11)20-14-18-17-10(2)19-14/h11-13,16H,6-9H2,1-5H3
InChIKeyYGTHENPUBXOGOT-UHFFFAOYSA-N
XLogP4.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine?
The IUPAC name of N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine (CID 64648110) is N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine.
What is the SMILES notation for N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine?
The canonical SMILES for N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine is CCC(C)(C)C1CCC(NC)C(Sc2nnc(C)s2)C1.
What is the InChIKey of N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine?
The InChIKey is YGTHENPUBXOGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S2/c1-6-15(3,4)11-7-8-12(16-5)13(9-11)20-14-18-17-10(2)19-14/h11-13,16H,6-9H2,1-5H3.
What are the key properties of N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine?
N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine has a molecular weight of 313.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methylbutan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 64648110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).