2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide

C10H17N3S2 — CID 82427411

IUPAC2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide
SMILESCCN(CC)Cc1nc(C)c(C(N)=S)s1
InChIInChI=1S/C10H17N3S2/c1-4-13(5-2)6-8-12-7(3)9(15-8)10(11)14/h4-6H2,1-3H3,(H2,11,14)
InChIKeyVIIDRQLXYDLCAD-UHFFFAOYSA-N
MW243.40 g/mol
LogP1.93
Rot. Bonds5

About 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide

2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide (PubChem CID 82427411) has the molecular formula C10H17N3S2 and a molecular weight of 243.40 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide
PubChem CID82427411
Molecular FormulaC10H17N3S2
Molecular Weight243.40 g/mol
Exact Mass243.09
IUPAC Name2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide
SMILESCCN(CC)Cc1nc(C)c(C(N)=S)s1
InChIInChI=1S/C10H17N3S2/c1-4-13(5-2)6-8-12-7(3)9(15-8)10(11)14/h4-6H2,1-3H3,(H2,11,14)
InChIKeyVIIDRQLXYDLCAD-UHFFFAOYSA-N
XLogP1.93
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide (CID 82427411) is 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide is CCN(CC)Cc1nc(C)c(C(N)=S)s1.
What is the InChIKey of 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide?
The InChIKey is VIIDRQLXYDLCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S2/c1-4-13(5-2)6-8-12-7(3)9(15-8)10(11)14/h4-6H2,1-3H3,(H2,11,14).
What are the key properties of 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide?
2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide has a molecular weight of 243.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-4-methyl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82427411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).