N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine

C13H17N3S2 — CID 79819466

IUPACN-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
SMILESCc1cscc1-c1nnc(CCCNC2CC2)s1
InChIInChI=1S/C13H17N3S2/c1-9-7-17-8-11(9)13-16-15-12(18-13)3-2-6-14-10-4-5-10/h7-8,10,14H,2-6H2,1H3
InChIKeyHOOQBABQLRVKHB-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.26
Rot. Bonds6

About N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine

N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine (PubChem CID 79819466) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
PubChem CID79819466
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC NameN-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
SMILESCc1cscc1-c1nnc(CCCNC2CC2)s1
InChIInChI=1S/C13H17N3S2/c1-9-7-17-8-11(9)13-16-15-12(18-13)3-2-6-14-10-4-5-10/h7-8,10,14H,2-6H2,1H3
InChIKeyHOOQBABQLRVKHB-UHFFFAOYSA-N
XLogP3.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The IUPAC name of N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine (CID 79819466) is N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine.
What is the SMILES notation for N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The canonical SMILES for N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine is Cc1cscc1-c1nnc(CCCNC2CC2)s1.
What is the InChIKey of N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The InChIKey is HOOQBABQLRVKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-9-7-17-8-11(9)13-16-15-12(18-13)3-2-6-14-10-4-5-10/h7-8,10,14H,2-6H2,1H3.
What are the key properties of N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine has a molecular weight of 279.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine is sourced from PubChem (CID 79819466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).