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

C13H21N3S — CID 83151255

IUPACN-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
SMILESCC(c1nnc(CCCNC2CC2)s1)C1CC1
InChIInChI=1S/C13H21N3S/c1-9(10-4-5-10)13-16-15-12(17-13)3-2-8-14-11-6-7-11/h9-11,14H,2-8H2,1H3
InChIKeyCDGYWTTYDMEOOE-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.74
Rot. Bonds7

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

N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine (PubChem CID 83151255) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
PubChem CID83151255
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
SMILESCC(c1nnc(CCCNC2CC2)s1)C1CC1
InChIInChI=1S/C13H21N3S/c1-9(10-4-5-10)13-16-15-12(17-13)3-2-8-14-11-6-7-11/h9-11,14H,2-8H2,1H3
InChIKeyCDGYWTTYDMEOOE-UHFFFAOYSA-N
XLogP2.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The IUPAC name of N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine (CID 83151255) is N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine.
What is the SMILES notation for N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The canonical SMILES for N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine is CC(c1nnc(CCCNC2CC2)s1)C1CC1.
What is the InChIKey of N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The InChIKey is CDGYWTTYDMEOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9(10-4-5-10)13-16-15-12(17-13)3-2-8-14-11-6-7-11/h9-11,14H,2-8H2,1H3.
What are the key properties of N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine has a molecular weight of 251.40 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine is sourced from PubChem (CID 83151255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).