2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole

C16H25ClN2O3S2 — CID 162258175

IUPAC2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole
SMILESNC(=S)C1CCOCC1.O=CCCl.c1csc(C2CCOCC2)n1
InChIInChI=1S/C8H11NOS.C6H11NOS.C2H3ClO/c1-4-10-5-2-7(1)8-9-3-6-11-8;7-6(9)5-1-3-8-4-2-5;3-1-2-4/h3,6-7H,1-2,4-5H2;5H,1-4H2,(H2,7,9);2H,1H2
InChIKeyZYWIZGXXTZBGTE-UHFFFAOYSA-N
MW392.97 g/mol
LogP3.16
Rot. Bonds3

About 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole

2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole (PubChem CID 162258175) has the molecular formula C16H25ClN2O3S2 and a molecular weight of 392.97 g/mol. Its IUPAC name is 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole
PubChem CID162258175
Molecular FormulaC16H25ClN2O3S2
Molecular Weight392.97 g/mol
Exact Mass392.10
IUPAC Name2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole
SMILESNC(=S)C1CCOCC1.O=CCCl.c1csc(C2CCOCC2)n1
InChIInChI=1S/C8H11NOS.C6H11NOS.C2H3ClO/c1-4-10-5-2-7(1)8-9-3-6-11-8;7-6(9)5-1-3-8-4-2-5;3-1-2-4/h3,6-7H,1-2,4-5H2;5H,1-4H2,(H2,7,9);2H,1H2
InChIKeyZYWIZGXXTZBGTE-UHFFFAOYSA-N
XLogP3.16
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 160976320
CID 160976320
tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane
CID 158382786
[4-(1,3-thiazol-2-yl)cyclohexyl]methanamine;hydrochloride
CID 158523431
3-(1,3-thiazol-2-yl)oxan-4-ol
CID 67258700
3-(1,3-thiazol-2-yl)azepane-1-carboxamide
CID 67258050
2-[1-(oxan-4-yl)piperidin-3-yl]-1,3-thiazole
CID 110269356
(2R)-2-amino-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 119873347
2-(1-methanidylpiperidin-4-yl)-1,3-thiazole;tungsten
CID 59496771
cyclopropyl-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;hydrochloride
CID 71692447
1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71692446
2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 66584691
2-(oxan-4-ylmethoxy)-1,3-thiazole
CID 126953986

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole?
The IUPAC name of 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole (CID 162258175) is 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole?
The canonical SMILES for 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole is NC(=S)C1CCOCC1.O=CCCl.c1csc(C2CCOCC2)n1.
What is the InChIKey of 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole?
The InChIKey is ZYWIZGXXTZBGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS.C6H11NOS.C2H3ClO/c1-4-10-5-2-7(1)8-9-3-6-11-8;7-6(9)5-1-3-8-4-2-5;3-1-2-4/h3,6-7H,1-2,4-5H2;5H,1-4H2,(H2,7,9);2H,1H2.
What are the key properties of 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole?
2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole has a molecular weight of 392.97 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetaldehyde;oxane-4-carbothioamide;2-(oxan-4-yl)-1,3-thiazole is sourced from PubChem (CID 162258175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).