N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine

C11H13Cl2N3S2 — CID 114021897

IUPACN-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2cc(Cl)sc2Cl)s1
InChIInChI=1S/C11H13Cl2N3S2/c1-3-4-14-6(2)10-15-16-11(18-10)7-5-8(12)17-9(7)13/h5-6,14H,3-4H2,1-2H3
InChIKeyOEHNNVHJUGOUTA-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.63
Rot. Bonds5

About N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine

N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 114021897) has the molecular formula C11H13Cl2N3S2 and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
PubChem CID114021897
Molecular FormulaC11H13Cl2N3S2
Molecular Weight322.29 g/mol
Exact Mass320.99
IUPAC NameN-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2cc(Cl)sc2Cl)s1
InChIInChI=1S/C11H13Cl2N3S2/c1-3-4-14-6(2)10-15-16-11(18-10)7-5-8(12)17-9(7)13/h5-6,14H,3-4H2,1-2H3
InChIKeyOEHNNVHJUGOUTA-UHFFFAOYSA-N
XLogP4.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (CID 114021897) is N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is CCCNC(C)c1nnc(-c2cc(Cl)sc2Cl)s1.
What is the InChIKey of N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is OEHNNVHJUGOUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3S2/c1-3-4-14-6(2)10-15-16-11(18-10)7-5-8(12)17-9(7)13/h5-6,14H,3-4H2,1-2H3.
What are the key properties of N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 322.29 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 114021897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).