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

C10H13N3OS2 — CID 4622826

IUPAC4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCNC(=O)c1sc(=S)n(CC=C)c1N
InChIInChI=1S/C10H13N3OS2/c1-3-5-12-9(14)7-8(11)13(6-4-2)10(15)16-7/h3-4H,1-2,5-6,11H2,(H,12,14)
InChIKeyMXSWQKGOQLOQOE-UHFFFAOYSA-N
MW255.37 g/mol
LogP1.96
Rot. Bonds5

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

4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 4622826) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID4622826
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC Name4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCNC(=O)c1sc(=S)n(CC=C)c1N
InChIInChI=1S/C10H13N3OS2/c1-3-5-12-9(14)7-8(11)13(6-4-2)10(15)16-7/h3-4H,1-2,5-6,11H2,(H,12,14)
InChIKeyMXSWQKGOQLOQOE-UHFFFAOYSA-N
XLogP1.96
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 3243740
CID 3243740
CID 686562
CID 686562
CID 2060703
CID 2060703
CID 752645
CID 752645
CID 866377
CID 866377
CID 7175946
CID 7175946
CID 4526059
CID 4526059

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 4622826) is 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is C=CCNC(=O)c1sc(=S)n(CC=C)c1N.
What is the InChIKey of 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is MXSWQKGOQLOQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS2/c1-3-5-12-9(14)7-8(11)13(6-4-2)10(15)16-7/h3-4H,1-2,5-6,11H2,(H,12,14).
What are the key properties of 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 255.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 4622826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).