N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide

C14H16N4OS2 — CID 65205471

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C14H16N4OS2/c1-2-11-13(21-17-16-11)14(19)18(9-8-12(15)20)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,20)
InChIKeyVUFAQTBKTJLQSW-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.42
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide (PubChem CID 65205471) has the molecular formula C14H16N4OS2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide
PubChem CID65205471
Molecular FormulaC14H16N4OS2
Molecular Weight320.44 g/mol
Exact Mass320.08
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C14H16N4OS2/c1-2-11-13(21-17-16-11)14(19)18(9-8-12(15)20)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,20)
InChIKeyVUFAQTBKTJLQSW-UHFFFAOYSA-N
XLogP2.42
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide (CID 65205471) is N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)N(CCC(N)=S)c1ccccc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide?
The InChIKey is VUFAQTBKTJLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2/c1-2-11-13(21-17-16-11)14(19)18(9-8-12(15)20)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,15,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-4-ethyl-N-phenylthiadiazole-5-carboxamide is sourced from PubChem (CID 65205471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).