4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C14H15N3OS2 — CID 752653

IUPAC4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)Nc2ccc(C)cc2)sc1=S
InChIInChI=1S/C14H15N3OS2/c1-3-8-17-12(15)11(20-14(17)19)13(18)16-10-6-4-9(2)5-7-10/h3-7H,1,8,15H2,2H3,(H,16,18)
InChIKeyQQXHSPHUXNQPMV-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.61
Rot. Bonds4

About 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 752653) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID752653
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)Nc2ccc(C)cc2)sc1=S
InChIInChI=1S/C14H15N3OS2/c1-3-8-17-12(15)11(20-14(17)19)13(18)16-10-6-4-9(2)5-7-10/h3-7H,1,8,15H2,2H3,(H,16,18)
InChIKeyQQXHSPHUXNQPMV-UHFFFAOYSA-N
XLogP3.61
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 752653) is 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is C=CCn1c(N)c(C(=O)Nc2ccc(C)cc2)sc1=S.
What is the InChIKey of 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is QQXHSPHUXNQPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-3-8-17-12(15)11(20-14(17)19)13(18)16-10-6-4-9(2)5-7-10/h3-7H,1,8,15H2,2H3,(H,16,18).
What are the key properties of 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 305.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-methylphenyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 752653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).