4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C15H13N3OS2 — CID 3797150

IUPAC4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCn1c(N)c(C(=O)Nc2ccc3ccccc3c2)sc1=S
InChIInChI=1S/C15H13N3OS2/c1-18-13(16)12(21-15(18)20)14(19)17-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,16H2,1H3,(H,17,19)
InChIKeyXKGCUGBFKRJHFY-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.80
Rot. Bonds2

About 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 3797150) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID3797150
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC Name4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCn1c(N)c(C(=O)Nc2ccc3ccccc3c2)sc1=S
InChIInChI=1S/C15H13N3OS2/c1-18-13(16)12(21-15(18)20)14(19)17-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,16H2,1H3,(H,17,19)
InChIKeyXKGCUGBFKRJHFY-UHFFFAOYSA-N
XLogP3.80
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.80
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-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 3797150) is 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cn1c(N)c(C(=O)Nc2ccc3ccccc3c2)sc1=S.
What is the InChIKey of 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is XKGCUGBFKRJHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c1-18-13(16)12(21-15(18)20)14(19)17-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,16H2,1H3,(H,17,19).
What are the key properties of 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-N-naphthalen-2-yl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3797150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).