N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

C21H19N3S2 — CID 7891117

IUPACN-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1ccc(Nc2nnc(SCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C21H19N3S2/c1-2-15-10-12-18(13-11-15)22-20-23-24-21(26-20)25-14-17-8-5-7-16-6-3-4-9-19(16)17/h3-13H,2,14H2,1H3,(H,22,23)
InChIKeySBXQOTJUISIPGS-UHFFFAOYSA-N
MW377.54 g/mol
LogP6.29
Rot. Bonds6

About N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 7891117) has the molecular formula C21H19N3S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID7891117
Molecular FormulaC21H19N3S2
Molecular Weight377.54 g/mol
Exact Mass377.10
IUPAC NameN-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCCc1ccc(Nc2nnc(SCc3cccc4ccccc34)s2)cc1
InChIInChI=1S/C21H19N3S2/c1-2-15-10-12-18(13-11-15)22-20-23-24-21(26-20)25-14-17-8-5-7-16-6-3-4-9-19(16)17/h3-13H,2,14H2,1H3,(H,22,23)
InChIKeySBXQOTJUISIPGS-UHFFFAOYSA-N
XLogP6.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 47095910
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682
N-[(2-fluorophenyl)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 110826394
N-(4-ethylphenyl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-amine
CID 7999607
5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2589084
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2581597
4-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 2095464
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2459268
N-(4-ethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7891175
5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 40744632

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 7891117) is N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is CCc1ccc(Nc2nnc(SCc3cccc4ccccc34)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SBXQOTJUISIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S2/c1-2-15-10-12-18(13-11-15)22-20-23-24-21(26-20)25-14-17-8-5-7-16-6-3-4-9-19(16)17/h3-13H,2,14H2,1H3,(H,22,23).
What are the key properties of N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 377.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 7891117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).