N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

C16H19N3OS3 — CID 8783391

IUPACN-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCc2ccc(SC)cc2)s1)C1CC1
InChIInChI=1S/C16H19N3OS3/c1-3-14(20)19(12-6-7-12)15-17-18-16(23-15)22-10-11-4-8-13(21-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3
InChIKeyFXZNSASEVGYPOO-UHFFFAOYSA-N
MW365.55 g/mol
LogP4.46
Rot. Bonds7

About N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide

N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 8783391) has the molecular formula C16H19N3OS3 and a molecular weight of 365.55 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID8783391
Molecular FormulaC16H19N3OS3
Molecular Weight365.55 g/mol
Exact Mass365.07
IUPAC NameN-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)N(c1nnc(SCc2ccc(SC)cc2)s1)C1CC1
InChIInChI=1S/C16H19N3OS3/c1-3-14(20)19(12-6-7-12)15-17-18-16(23-15)22-10-11-4-8-13(21-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3
InChIKeyFXZNSASEVGYPOO-UHFFFAOYSA-N
XLogP4.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 8783391) is N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)N(c1nnc(SCc2ccc(SC)cc2)s1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is FXZNSASEVGYPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS3/c1-3-14(20)19(12-6-7-12)15-17-18-16(23-15)22-10-11-4-8-13(21-2)9-5-11/h4-5,8-9,12H,3,6-7,10H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide?
N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 365.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 8783391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).