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

C12H16ClN3S2 — CID 106260130

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NC(C)c2ccc(Cl)s2)s1
InChIInChI=1S/C12H16ClN3S2/c1-7(2)6-11-15-16-12(18-11)14-8(3)9-4-5-10(13)17-9/h4-5,7-8H,6H2,1-3H3,(H,14,16)
InChIKeyYKBFXXIXLGPLBD-UHFFFAOYSA-N
MW301.87 g/mol
LogP4.62
Rot. Bonds5

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

N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106260130) has the molecular formula C12H16ClN3S2 and a molecular weight of 301.87 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID106260130
Molecular FormulaC12H16ClN3S2
Molecular Weight301.87 g/mol
Exact Mass301.05
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NC(C)c2ccc(Cl)s2)s1
InChIInChI=1S/C12H16ClN3S2/c1-7(2)6-11-15-16-12(18-11)14-8(3)9-4-5-10(13)17-9/h4-5,7-8H,6H2,1-3H3,(H,14,16)
InChIKeyYKBFXXIXLGPLBD-UHFFFAOYSA-N
XLogP4.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260466
N-[1-(2,4-dimethylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260814
5-(2-methylpropyl)-N-(1-pyridin-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 106260917
N-[1-(3-fluoro-4-methylphenyl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260425
5-(2-methylpropyl)-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 106260383
N-[1-(1-benzofuran-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260962
5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 61472536
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
N-[1-(4-bromophenyl)propan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260894
4-methoxy-2-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
CID 106261095
2-methoxy-4-[1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]phenol
CID 106260758
2-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrazine-2,5-diamine
CID 80653466

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 106260130) is N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC(C)Cc1nnc(NC(C)c2ccc(Cl)s2)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is YKBFXXIXLGPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S2/c1-7(2)6-11-15-16-12(18-11)14-8(3)9-4-5-10(13)17-9/h4-5,7-8H,6H2,1-3H3,(H,14,16).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 301.87 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106260130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).