4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide

C10H9N3S3 — CID 756549

IUPAC4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide
SMILESNC(=S)c1sc(=S)n(-c2ccccc2)c1N
InChIInChI=1S/C10H9N3S3/c11-8-7(9(12)14)16-10(15)13(8)6-4-2-1-3-5-6/h1-5H,11H2,(H2,12,14)
InChIKeyHNLOMFYTDBCPLD-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.48
Rot. Bonds2

About 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide

4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide (PubChem CID 756549) has the molecular formula C10H9N3S3 and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide
PubChem CID756549
Molecular FormulaC10H9N3S3
Molecular Weight267.40 g/mol
Exact Mass267.00
IUPAC Name4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide
SMILESNC(=S)c1sc(=S)n(-c2ccccc2)c1N
InChIInChI=1S/C10H9N3S3/c11-8-7(9(12)14)16-10(15)13(8)6-4-2-1-3-5-6/h1-5H,11H2,(H2,12,14)
InChIKeyHNLOMFYTDBCPLD-UHFFFAOYSA-N
XLogP2.48
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.48
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-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide (CID 756549) is 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide is NC(=S)c1sc(=S)n(-c2ccccc2)c1N.
What is the InChIKey of 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide?
The InChIKey is HNLOMFYTDBCPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S3/c11-8-7(9(12)14)16-10(15)13(8)6-4-2-1-3-5-6/h1-5H,11H2,(H2,12,14).
What are the key properties of 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide?
4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 756549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).