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

C13H23N3S3 — CID 115384192

IUPACN-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCNC1CCC(C(C)C)CC1Sc1nnc(SC)s1
InChIInChI=1S/C13H23N3S3/c1-8(2)9-5-6-10(14-3)11(7-9)18-13-16-15-12(17-4)19-13/h8-11,14H,5-7H2,1-4H3
InChIKeyXZTOXKZPPKJEOH-UHFFFAOYSA-N
MW317.55 g/mol
LogP3.76
Rot. Bonds5

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

N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine (PubChem CID 115384192) has the molecular formula C13H23N3S3 and a molecular weight of 317.55 g/mol. Its IUPAC name is N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine
PubChem CID115384192
Molecular FormulaC13H23N3S3
Molecular Weight317.55 g/mol
Exact Mass317.11
IUPAC NameN-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCNC1CCC(C(C)C)CC1Sc1nnc(SC)s1
InChIInChI=1S/C13H23N3S3/c1-8(2)9-5-6-10(14-3)11(7-9)18-13-16-15-12(17-4)19-13/h8-11,14H,5-7H2,1-4H3
InChIKeyXZTOXKZPPKJEOH-UHFFFAOYSA-N
XLogP3.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine?
The IUPAC name of N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine (CID 115384192) is N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine is CNC1CCC(C(C)C)CC1Sc1nnc(SC)s1.
What is the InChIKey of N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine?
The InChIKey is XZTOXKZPPKJEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S3/c1-8(2)9-5-6-10(14-3)11(7-9)18-13-16-15-12(17-4)19-13/h8-11,14H,5-7H2,1-4H3.
What are the key properties of N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine?
N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine has a molecular weight of 317.55 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 115384192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).