N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C13H21N7S2 — CID 27918595

IUPACN-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCn1nnnc1CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C13H21N7S2/c1-2-8-20-11(15-18-19-20)9-21-13-17-16-12(22-13)14-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,14,16)
InChIKeyLLYACHGKBILLAW-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.97
Rot. Bonds7

About N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 27918595) has the molecular formula C13H21N7S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID27918595
Molecular FormulaC13H21N7S2
Molecular Weight339.49 g/mol
Exact Mass339.13
IUPAC NameN-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCn1nnnc1CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C13H21N7S2/c1-2-8-20-11(15-18-19-20)9-21-13-17-16-12(22-13)14-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,14,16)
InChIKeyLLYACHGKBILLAW-UHFFFAOYSA-N
XLogP2.97
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 27918595) is N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCCn1nnnc1CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LLYACHGKBILLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7S2/c1-2-8-20-11(15-18-19-20)9-21-13-17-16-12(22-13)14-10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,14,16).
What are the key properties of N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 339.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 27918595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).