4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C7H11N3OS2 — CID 45029036

IUPAC4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCCn1c(N)c(C(N)=O)sc1=S
InChIInChI=1S/C7H11N3OS2/c1-2-3-10-5(8)4(6(9)11)13-7(10)12/h2-3,8H2,1H3,(H2,9,11)
InChIKeyYITGFBQSIUTOBI-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.37
Rot. Bonds3

About 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 45029036) has the molecular formula C7H11N3OS2 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID45029036
Molecular FormulaC7H11N3OS2
Molecular Weight217.32 g/mol
Exact Mass217.03
IUPAC Name4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCCn1c(N)c(C(N)=O)sc1=S
InChIInChI=1S/C7H11N3OS2/c1-2-3-10-5(8)4(6(9)11)13-7(10)12/h2-3,8H2,1H3,(H2,9,11)
InChIKeyYITGFBQSIUTOBI-UHFFFAOYSA-N
XLogP1.37
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
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 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 45029036) is 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is CCCn1c(N)c(C(N)=O)sc1=S.
What is the InChIKey of 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is YITGFBQSIUTOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS2/c1-2-3-10-5(8)4(6(9)11)13-7(10)12/h2-3,8H2,1H3,(H2,9,11).
What are the key properties of 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 217.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-propyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 45029036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).