2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide

C9H12N2OS2 — CID 82440824

IUPAC2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide
SMILESCOCc1nc(C2CC2)sc1C(N)=S
InChIInChI=1S/C9H12N2OS2/c1-12-4-6-7(8(10)13)14-9(11-6)5-2-3-5/h5H,2-4H2,1H3,(H2,10,13)
InChIKeyBBMWNSUGEDXBOQ-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.80
Rot. Bonds4

About 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide

2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide (PubChem CID 82440824) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide
PubChem CID82440824
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide
SMILESCOCc1nc(C2CC2)sc1C(N)=S
InChIInChI=1S/C9H12N2OS2/c1-12-4-6-7(8(10)13)14-9(11-6)5-2-3-5/h5H,2-4H2,1H3,(H2,10,13)
InChIKeyBBMWNSUGEDXBOQ-UHFFFAOYSA-N
XLogP1.80
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.80
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-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide (CID 82440824) is 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide is COCc1nc(C2CC2)sc1C(N)=S.
What is the InChIKey of 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide?
The InChIKey is BBMWNSUGEDXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-12-4-6-7(8(10)13)14-9(11-6)5-2-3-5/h5H,2-4H2,1H3,(H2,10,13).
What are the key properties of 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide?
2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide has a molecular weight of 228.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(methoxymethyl)-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82440824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).