(3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one

C18H22N4O2S5 — CID 158035256

IUPAC(3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1C/N=C1/NC(=O)CS1.Cc1ccsc1CN.O=C1CSC(=S)N1
InChIInChI=1S/C9H10N2OS2.C6H9NS.C3H3NOS2/c1-6-2-3-13-7(6)4-10-9-11-8(12)5-14-9;1-5-2-3-8-6(5)4-7;5-2-1-7-3(6)4-2/h2-3H,4-5H2,1H3,(H,10,11,12);2-3H,4,7H2,1H3;1H2,(H,4,5,6)
InChIKeyFHRAAMQQCKGAMT-UHFFFAOYSA-N
MW486.74 g/mol
LogP3.43
Rot. Bonds3

About (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one

(3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 158035256) has the molecular formula C18H22N4O2S5 and a molecular weight of 486.74 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID158035256
Molecular FormulaC18H22N4O2S5
Molecular Weight486.74 g/mol
Exact Mass486.03
IUPAC Name(3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccsc1C/N=C1/NC(=O)CS1.Cc1ccsc1CN.O=C1CSC(=S)N1
InChIInChI=1S/C9H10N2OS2.C6H9NS.C3H3NOS2/c1-6-2-3-13-7(6)4-10-9-11-8(12)5-14-9;1-5-2-3-8-6(5)4-7;5-2-1-7-3(6)4-2/h2-3H,4-5H2,1H3,(H,10,11,12);2-3H,4,7H2,1H3;1H2,(H,4,5,6)
InChIKeyFHRAAMQQCKGAMT-UHFFFAOYSA-N
XLogP3.43
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.74
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one (CID 158035256) is (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccsc1C/N=C1/NC(=O)CS1.Cc1ccsc1CN.O=C1CSC(=S)N1.
What is the InChIKey of (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FHRAAMQQCKGAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2.C6H9NS.C3H3NOS2/c1-6-2-3-13-7(6)4-10-9-11-8(12)5-14-9;1-5-2-3-8-6(5)4-7;5-2-1-7-3(6)4-2/h2-3H,4-5H2,1H3,(H,10,11,12);2-3H,4,7H2,1H3;1H2,(H,4,5,6).
What are the key properties of (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one?
(3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 486.74 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)methanamine;2-[(3-methylthiophen-2-yl)methylimino]-1,3-thiazolidin-4-one;2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 158035256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).