4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide

C9H11N3O2S2 — CID 79674305

IUPAC4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2cscn2)CCO1
InChIInChI=1S/C9H11N3O2S2/c10-8(15)7-3-12(1-2-14-7)9(13)6-4-16-5-11-6/h4-5,7H,1-3H2,(H2,10,15)
InChIKeyWWCLBZAJAQUZSZ-UHFFFAOYSA-N
MW257.34 g/mol
LogP0.27
Rot. Bonds2

About 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide

4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide (PubChem CID 79674305) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide
PubChem CID79674305
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC Name4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide
SMILESNC(=S)C1CN(C(=O)c2cscn2)CCO1
InChIInChI=1S/C9H11N3O2S2/c10-8(15)7-3-12(1-2-14-7)9(13)6-4-16-5-11-6/h4-5,7H,1-3H2,(H2,10,15)
InChIKeyWWCLBZAJAQUZSZ-UHFFFAOYSA-N
XLogP0.27
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
4-(5-iodothiophene-3-carbonyl)morpholine-2-carbothioamide
CID 79693855
[(2R)-2-pyrazin-2-ylmorpholin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125022410
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 80644397
4-(3,5-difluorobenzoyl)morpholine-2-carbothioamide
CID 79675366
4-(2,4,6-trimethylbenzoyl)morpholine-2-carbothioamide
CID 79674045
4-(1-methylpyrazole-4-carbonyl)morpholine-2-carbothioamide
CID 79674149
5-[[4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 110269713
4-(2-iodobenzoyl)morpholine-2-carbothioamide
CID 79674398
1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 63023722
6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 95842641
4-(2,5-dimethylpyrazole-3-carbonyl)morpholine-2-carbothioamide
CID 79674499

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide?
The IUPAC name of 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide (CID 79674305) is 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide.
What is the SMILES notation for 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide?
The canonical SMILES for 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide is NC(=S)C1CN(C(=O)c2cscn2)CCO1.
What is the InChIKey of 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide?
The InChIKey is WWCLBZAJAQUZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c10-8(15)7-3-12(1-2-14-7)9(13)6-4-16-5-11-6/h4-5,7H,1-3H2,(H2,10,15).
What are the key properties of 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide?
4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide has a molecular weight of 257.34 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazole-4-carbonyl)morpholine-2-carbothioamide is sourced from PubChem (CID 79674305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).